4-{[4-(quinolin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 674121
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2c([nH]cn2)CC1)c1c2c(ncc1)cccc2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C20H18N6O2/c27-20(28)17-12(9-24-25-17)10-26-8-6-16-18(23-11-22-16)19(26)14-5-7-21-15-4-2-1-3-13(14)15/h1-5,7,9,11,19H,6,8,10H2,(H,22,23)(H,24,25)(H,27,28)
• InChIKey: IFSPNSGEQKHYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(quinolin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(quinolin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(4-quinolin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9546742
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2815788
• LogD (pH = 7.4): -0.4848542
• Log P: 0.25740644
• 摩尔折射率: 103.7942 cm^3
• 极化性: 40.164215 Å^3
• 极化表面积: 110.79 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: 6
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.14
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 4