2-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 766533
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(nc2c(c1)CCC2)NCc1c(n(nc1)C)C)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1NCc1cnn(c1C)C
• InChI: InChI=1S/C15H19N5O/c1-9-11(8-18-20(9)2)7-17-15-12(14(16)21)6-10-4-3-5-13(10)19-15/h6,8H,3-5,7H2,1-2H3,(H2,16,21)(H,17,19)
• InChIKey: UUACBRCURXSUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8365638
• LogD (pH = 7.4): 1.5332224
• Log P: 1.5569453
• 摩尔折射率: 94.6099 cm^3
• 极化性: 29.827253 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.57
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4