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

• ChemBase编号: 661857
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C23H34N4/c1-25(2)22-13-14-27(17-22)16-21-15-26(3)24-23(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-12,15,18,22H,4-8,13-14,16-17H2,1-3H3
• InChIKey: JNHHZLHFEJVJTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8260115
• LogD (pH = 7.4): 2.2328546
• Log P: 4.457414
• 摩尔折射率: 125.0456 cm^3
• 极化性: 45.389458 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.94
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4