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3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
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ChemBase ID:
323983
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Molecular Formular:
C18H23N7O2
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Molecular Mass:
369.42092
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Monoisotopic Mass:
369.19132301
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SMILES and InChIs
SMILES:
c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NC(Cn1ncnc1)C
Canonical SMILES:
COc1ccccc1c1c(C)nn(c1NC(=O)NC(Cn1cncn1)C)C
InChI:
InChI=1S/C18H23N7O2/c1-12(9-25-11-19-10-20-25)21-18(26)22-17-16(13(2)23-24(17)3)14-7-5-6-8-15(14)27-4/h5-8,10-12H,9H2,1-4H3,(H2,21,22,26)
InChIKey:
WCGOPSIPNMZRIB-UHFFFAOYSA-N
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Cite this record
CBID:323983 http://www.chembase.cn/molecule-323983.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
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IUPAC Traditional name
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3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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Synonyms
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N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.995538
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.1982818
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LogD (pH = 7.4)
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1.1987908
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Log P
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1.1987984
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Molar Refractivity
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125.4273 cm3
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Polarizability
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39.357838 Å3
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Polar Surface Area
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98.89 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.39
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LOG S
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-3.08
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Polar Surface Area
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98.89 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent