N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 703317
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12C(C(=O)NCc3cn(nc3)c3cc(OC)ccc3)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H20N6O2/c1-26-14-4-2-3-13(7-14)24-10-12(9-23-24)8-20-18(25)17-16-15(5-6-19-17)21-11-22-16/h2-4,7,9-11,17,19H,5-6,8H2,1H3,(H,20,25)(H,21,22)
• InChIKey: XXOOYVDMNICUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -1.08
• LOG S: -2.16
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.9496814
• LogD (pH = 7.4): 0.18953209
• Log P: 0.28945652
• 摩尔折射率: 97.1726 cm^3
• 极化性: 37.46531 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.851855
• 质子受体: 5
• 质子供体: 3