1-(cyclopropylmethyl)-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 586510
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)CC1CC1
• InChI: InChI=1S/C20H19N5O3/c26-19(13-2-1-3-15-17(13)22-8-7-21-15)24-9-6-16-14(11-24)18(20(27)28)23-25(16)10-12-4-5-12/h1-3,7-8,12H,4-6,9-11H2,(H,27,28)
• InChIKey: VCHXQJBSOHKERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1330588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0366265
• LogD (pH = 7.4): -2.1521094
• Log P: 1.3046026
• 摩尔折射率: 111.9619 cm^3
• 极化性: 39.002827 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.37
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4