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

• ChemBase编号: 568041
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncccc1)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O3/c23-16(9-13-3-1-2-7-19-13)21-8-6-15-14(11-21)17(18(24)25)20-22(15)10-12-4-5-12/h1-3,7,12H,4-6,8-11H2,(H,24,25)
• InChIKey: APXQATXUVJPWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1053486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1255344
• LogD (pH = 7.4): -2.3085468
• Log P: -0.14384118
• 摩尔折射率: 102.092 cm^3
• 极化性: 34.45849 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.85
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5