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

• ChemBase编号: 623072
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12C(C(=O)NCc3c(n[nH]c3)c3ccc(cc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H20N6O2/c1-26-13-4-2-11(3-5-13)15-12(9-23-24-15)8-20-18(25)17-16-14(6-7-19-17)21-10-22-16/h2-5,9-10,17,19H,6-8H2,1H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: BVKVQERYOZVCDK-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 12.844694
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.69833934
• LogD (pH = 7.4): 0.44097206
• Log P: 0.54089767
• 摩尔折射率: 97.2625 cm^3
• 极化性: 38.134033 Å^3
• 极化表面积: 107.72 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: 5
• 质子供体: 4
• Log P: -0.77
• LOG S: -2.42
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5