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

• ChemBase编号: 333364
• 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)CNCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H31N5/c1-3-28-16-18(14-25-28)13-24-15-22-17-27(2)26-23(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-12,14,16-17,19,24H,3-8,13,15H2,1-2H3
• InChIKey: ZUYMJOIZOUJQTC-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-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[(1-ethylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(1-ethyl-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): 1.8653411
• LogD (pH = 7.4): 3.5597115
• Log P: 4.6166606
• 摩尔折射率: 137.4298 cm^3
• 极化性: 45.34829 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 3.85
• LOG S: -6.28
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6