N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 761479
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)C1NCCc2c1nc[nH]2)C1CC1
• InChI: InChI=1S/C18H22N4OS/c1-24-14-6-2-12(3-7-14)10-22(13-4-5-13)18(23)17-16-15(8-9-19-17)20-11-21-16/h2-3,6-7,11,13,17,19H,4-5,8-10H2,1H3,(H,20,21)
• InChIKey: SVTWRRYMETVJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41104433
• LogD (pH = 7.4): 1.5730829
• Log P: 1.678767
• 摩尔折射率: 97.2145 cm^3
• 极化性: 37.543842 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5