{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl})amine

• ChemBase编号: 432454
• 分子式: C23H34FN5
• 平均质量: 399.5479632
• 单一同位素质量: 399.27982433
• SMILES: c1(c(cn(n1)C)CNCC1(N2CCN(CC2)C)CCCCC1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)C1(CNCc2cn(nc2c2ccccc2F)C)CCCCC1
• InChI: InChI=1S/C23H34FN5/c1-27-12-14-29(15-13-27)23(10-6-3-7-11-23)18-25-16-19-17-28(2)26-22(19)20-8-4-5-9-21(20)24/h4-5,8-9,17,25H,3,6-7,10-16,18H2,1-2H3
• InChIKey: QFFKCZYCMQJCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl})amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl})amine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.852262
• LogD (pH = 7.4): 0.8460511
• Log P: 3.7240357
• 摩尔折射率: 128.163 cm^3
• 极化性: 46.580193 Å^3
• 极化表面积: 36.33 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: 3.02
• LOG S: -2.63
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6