2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 400947
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)C2N(C(=O)N)CCC2)C1)C1CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C16H23N5O2/c17-16(23)21-7-2-5-13(21)15(22)20-8-6-12-11(9-20)14(19-18-12)10-3-1-4-10/h10,13H,1-9H2,(H2,17,23)(H,18,19)
• InChIKey: NORXEGMWXISFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.323304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0651864
• LogD (pH = 7.4): -0.0647603
• Log P: -0.06475482
• 摩尔折射率: 86.1117 cm^3
• 极化性: 32.410526 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.29
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2