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

• ChemBase编号: 568810
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-20-18(25)19(11-7-4-8-12-19)21-17(24)16-13-15(22-23(16)2)14-9-5-3-6-10-14/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: NZVFZEJYPNPDPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3506193
• LogD (pH = 7.4): 2.3506334
• Log P: 2.3506334
• 摩尔折射率: 107.4357 cm^3
• 极化性: 37.89578 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.93
• LOG S: -2.48
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4