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1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1H-1,2,4-triazol-3-yl)urea
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ChemBase ID:
470769
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Molecular Formular:
C16H22N6O
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Molecular Mass:
314.38548
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Monoisotopic Mass:
314.18550935
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SMILES and InChIs
SMILES:
c1(nc[nH]n1)NC(=O)NCCN1CC(c2c(C)cccc2)CC1
Canonical SMILES:
O=C(Nc1n[nH]cn1)NCCN1CCC(C1)c1ccccc1C
InChI:
InChI=1S/C16H22N6O/c1-12-4-2-3-5-14(12)13-6-8-22(10-13)9-7-17-16(23)20-15-18-11-19-21-15/h2-5,11,13H,6-10H2,1H3,(H3,17,18,19,20,21,23)
InChIKey:
BSWZOCSFLOHWTN-UHFFFAOYSA-N
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Cite this record
CBID:470769 http://www.chembase.cn/molecule-470769.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1H-1,2,4-triazol-3-yl)urea
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IUPAC Traditional name
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1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1H-1,2,4-triazol-3-yl)urea
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Synonyms
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N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-N'-1H-1,2,4-triazol-3-ylurea
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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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8.99518
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-1.0043277
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LogD (pH = 7.4)
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0.73779213
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Log P
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1.3465679
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Molar Refractivity
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92.4698 cm3
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Polarizability
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33.570564 Å3
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Polar Surface Area
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85.94 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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4
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H Donor
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3
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Log P
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2.66
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LOG S
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-3.77
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Polar Surface Area
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85.94 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent