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

• ChemBase编号: 770845
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCC(=O)O)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c20-13(2-1-3-14(21)22)18-7-6-12-11(9-18)15(16(23)24)17-19(12)8-10-4-5-10/h10H,1-9H2,(H,21,22)(H,23,24)
• InChIKey: QGNXQHLTFQJTGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0431745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.576967
• LogD (pH = 7.4): -6.2809873
• Log P: 0.39402705
• 摩尔折射率: 95.3933 cm^3
• 极化性: 31.919754 Å^3
• 极化表面积: 112.73 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: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.92
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 7