{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 835157
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C24H33N5/c1-27(14-13-19-15-25-28(2)16-19)17-23-18-29(3)26-24(23)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h9-12,15-16,18,20H,4-8,13-14,17H2,1-3H3
• InChIKey: GFSZMHMXMMNFLL-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6930046
• LogD (pH = 7.4): 3.2480361
• Log P: 4.931562
• 摩尔折射率: 142.7309 cm^3
• 极化性: 47.117188 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.12
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7