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

• ChemBase编号: 534907
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(nn(c1CCN(C2)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)10-21-15-8-9-20(3)11-14(15)16(19-21)17(22)18-13-6-4-5-7-13/h12-13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: BAEOYUAPYXUAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5272127
• LogD (pH = 7.4): 1.9563953
• Log P: 2.1328626
• 摩尔折射率: 100.5621 cm^3
• 极化性: 33.823936 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3