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

• ChemBase编号: 528647
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H17N5O3/c23-12-3-1-2-10(6-12)16-15-13(18-9-19-15)4-5-22(16)8-11-7-20-21-14(11)17(24)25/h1-3,6-7,9,16,23H,4-5,8H2,(H,18,19)(H,20,21)(H,24,25)
• InChIKey: DNWCGYMSNPGXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(3-hydroxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(3-hydroxyphenyl)-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: 2.779776
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.13184622
• LogD (pH = 7.4): -0.9475539
• Log P: -0.17341384
• 摩尔折射率: 91.8538 cm^3
• 极化性: 34.202053 Å^3
• 极化表面积: 118.13 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: 4
• Log P: -0.72
• LOG S: -1.79
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 4