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

• ChemBase编号: 677089
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nn(c1CCN(C2)C(C)C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H26N4O/c1-11(2)20-9-8-14-13(10-20)15(18-19(14)3)16(21)17-12-6-4-5-7-12/h11-12H,4-10H2,1-3H3,(H,17,21)
• InChIKey: QPHQIZXDEYOYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4808484
• LogD (pH = 7.4): 1.2125678
• Log P: 1.6619424
• 摩尔折射率: 95.9853 cm^3
• 极化性: 31.984186 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2