3-cyclobutyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 397787
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3oc(=O)cc(c3cc1)C)C2)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H22N4O3/c1-12-9-19(26)28-18-10-14(5-6-15(12)18)22-21(27)25-8-7-17-16(11-25)20(24-23-17)13-3-2-4-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: SGIOZGCXRGTQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-cyclobutyl-N-(4-methyl-2-oxochromen-7-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-cyclobutyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0027685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.54942
• LogD (pH = 7.4): 2.549845
• Log P: 2.5498514
• 摩尔折射率: 107.3529 cm^3
• 极化性: 39.48103 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2