N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 534245
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C17H22N4O/c1-11(2)15-8-16(21(3)20-15)17(22)19-10-12-7-13-5-4-6-14(13)18-9-12/h7-9,11H,4-6,10H2,1-3H3,(H,19,22)
• InChIKey: FXFWPUOUVFGBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.361867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7771422
• LogD (pH = 7.4): 2.150685
• Log P: 2.1587179
• 摩尔折射率: 97.52 cm^3
• 极化性: 32.357857 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.22
• LOG S: -1.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4