{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 423955
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C23H31N5/c1-26(14-18-13-24-27(2)15-18)16-22-17-28(3)25-23(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-13,15,17,19H,4-8,14,16H2,1-3H3
• InChIKey: CSSNYHCNBWXARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3564897
• LogD (pH = 7.4): 4.089504
• Log P: 4.642901
• 摩尔折射率: 137.9759 cm^3
• 极化性: 45.348404 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.29
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6