N-(1-cyanocyclohexyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 396104
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1(C#N)CCCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NC1(CCCCC1)C#N)C
• InChI: InChI=1S/C16H24N4O/c1-12(2)9-13-10-14(20(3)19-13)15(21)18-16(11-17)7-5-4-6-8-16/h10,12H,4-9H2,1-3H3,(H,18,21)
• InChIKey: RXZHLXPSNQLPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyanocyclohexyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-cyanocyclohexyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1-cyanocyclohexyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.162053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5221817
• LogD (pH = 7.4): 2.522266
• Log P: 2.522267
• 摩尔折射率: 93.2999 cm^3
• 极化性: 31.036928 Å^3
• 极化表面积: 70.71 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: 2.57
• LOG S: -3.76
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4