1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 689270
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(OC)cccc1)CC1CC1)C(=O)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-28-18-5-3-2-4-15(18)8-9-19(25)23-11-10-17-16(13-23)20(21(26)27)22-24(17)12-14-6-7-14/h2-5,14H,6-13H2,1H3,(H,26,27)
• InChIKey: HOPOVBXAXXRNOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.095406026
• LogD (pH = 7.4): -1.2108812
• Log P: 2.245833
• 摩尔折射率: 115.6851 cm^3
• 极化性: 39.701897 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7