1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 701564
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)10-13-11-14(21(4)20-13)15(22)19-17(16(23)18-3)8-6-5-7-9-17/h11-12H,5-10H2,1-4H3,(H,18,23)(H,19,22)
• InChIKey: QSAWWNZVMFVZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.485934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8809657
• LogD (pH = 7.4): 1.8810505
• Log P: 1.8810515
• 摩尔折射率: 101.0395 cm^3
• 极化性: 34.254425 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5