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

• ChemBase编号: 430948
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCc1cn(nc1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNCc1cnn(c1)C
• InChI: InChI=1S/C22H29N5/c1-26-15-17(13-24-26)12-23-14-21-16-27(2)25-22(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,13,15-16,18,23H,3-7,12,14H2,1-2H3
• InChIKey: WCJPLNHOHLMXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-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: 1
• LogD (pH = 5.5): 1.50709
• LogD (pH = 7.4): 3.2009676
• Log P: 4.259853
• 摩尔折射率: 132.6812 cm^3
• 极化性: 43.502087 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 3.32
• LOG S: -5.88
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6