5-(2-methyl-1H-imidazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 366268
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1nc([nH]c1)C)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1c[nH]c(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-14-22-12-17(23-14)20(27)25-11-9-18-16(13-25)19(21(28)29)24-26(18)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,22,23)(H,28,29)
• InChIKey: PMLZRYZAVYXKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1H-imidazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-methyl-1H-imidazole-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2-methyl-1H-imidazol-4-yl)carbonyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1045916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22740735
• LogD (pH = 7.4): -1.393725
• Log P: 0.75717455
• 摩尔折射率: 119.6196 cm^3
• 极化性: 40.28472 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.68
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6