2-{[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 759196
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C16H28N4O/c1-12(16(21)19(2)3)20(4)11-14-10-17-18-15(14)13-8-6-5-7-9-13/h10,12-13H,5-9,11H2,1-4H3,(H,17,18)
• InChIKey: SWWYSKYCKWFLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.783285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7373553
• LogD (pH = 7.4): 2.0315921
• Log P: 2.150856
• 摩尔折射率: 86.2759 cm^3
• 极化性: 32.996944 Å^3
• 极化表面积: 52.23 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: 2.35
• LOG S: -3.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5