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1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea
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ChemBase ID:
321984
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Molecular Formular:
C19H25N7O
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Molecular Mass:
367.4481
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Monoisotopic Mass:
367.21205846
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SMILES and InChIs
SMILES:
c1(c(cnn1C)c1ccccc1)NC(=O)NC(c1ncnn1C)CC(C)C
Canonical SMILES:
CC(CC(c1ncnn1C)NC(=O)Nc1n(C)ncc1c1ccccc1)C
InChI:
InChI=1S/C19H25N7O/c1-13(2)10-16(18-20-12-22-26(18)4)23-19(27)24-17-15(11-21-25(17)3)14-8-6-5-7-9-14/h5-9,11-13,16H,10H2,1-4H3,(H2,23,24,27)
InChIKey:
CORVFYJLMWRGSZ-UHFFFAOYSA-N
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Cite this record
CBID:321984 http://www.chembase.cn/molecule-321984.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea
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IUPAC Traditional name
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1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(2-methyl-4-phenylpyrazol-3-yl)urea
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Synonyms
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N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)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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13.134912
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.6272457
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LogD (pH = 7.4)
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2.6273158
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Log P
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2.6273174
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Molar Refractivity
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127.9719 cm3
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Polarizability
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40.50873 Å3
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Polar Surface Area
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89.66 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.76
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LOG S
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-4.24
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Polar Surface Area
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89.66 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