1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 659848
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H34N4O/c1-25-24(29)21-9-6-14-28(16-21)17-22-15-27(2)26-23(22)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h10-13,15,18,21H,3-9,14,16-17H2,1-2H3,(H,25,29)
• InChIKey: YTCHHUKCDGWZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.907493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87216437
• LogD (pH = 7.4): 2.3962517
• Log P: 4.136319
• 摩尔折射率: 129.4067 cm^3
• 极化性: 46.856133 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.45
• LOG S: -5.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5