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

• ChemBase编号: 638877
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(OC)cccc1)CC1CC1)C(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-27-17-5-3-2-4-14(17)10-18(24)22-9-8-16-15(12-22)19(20(25)26)21-23(16)11-13-6-7-13/h2-5,13H,6-12H2,1H3,(H,25,26)
• InChIKey: YWMYDHWIKYVHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53997475
• LogD (pH = 7.4): -1.6554499
• Log P: 1.8012642
• 摩尔折射率: 111.0841 cm^3
• 极化性: 37.866627 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6