2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 573717
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1nc([nH]n1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H16ClN7O/c1-10-22-15(25-24-10)9-21-18(27)11-7-14-17(20-8-11)26(2)16(23-14)12-5-3-4-6-13(12)19/h3-8H,9H2,1-2H3,(H,21,27)(H,22,24,25)
• InChIKey: WPFXAKLIZJDMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.04521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3522763
• LogD (pH = 7.4): 2.3433414
• Log P: 2.3527908
• 摩尔折射率: 112.9679 cm^3
• 极化性: 38.97697 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.58
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4