5-[2-(1H-imidazol-1-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 416887
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1cncc1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)Cn1cncc1)C(=O)O
• InChI: InChI=1S/C21H23N5O4/c1-30-16-4-2-15(3-5-16)6-10-26-18-7-9-25(12-17(18)20(23-26)21(28)29)19(27)13-24-11-8-22-14-24/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,28,29)
• InChIKey: NWHOGSMAFJJZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-imidazol-1-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(imidazol-1-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(1H-imidazol-1-ylacetyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13604398
• LogD (pH = 7.4): -0.60023177
• Log P: 0.1560397
• 摩尔折射率: 121.1382 cm^3
• 极化性: 41.265846 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.97
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7