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

• ChemBase编号: 678474
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC1CCCC1)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)CCC1CCCC1
• InChI: InChI=1S/C19H27N3O3/c23-17(8-7-13-3-1-2-4-13)21-10-9-16-15(12-21)18(19(24)25)20-22(16)11-14-5-6-14/h13-14H,1-12H2,(H,24,25)
• InChIKey: LXWVXTBSKHUNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopentylpropanoyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-cyclopentylpropanoyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-cyclopentylpropanoyl)-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: 3.1322367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.085460275
• LogD (pH = 7.4): -1.0300148
• Log P: 2.4266994
• 摩尔折射率: 105.6763 cm^3
• 极化性: 36.070484 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6