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

• ChemBase编号: 313396
• 分子式: C24H29ClN4
• 平均质量: 408.96686
• 单一同位素质量: 408.20807463
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CNCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CNCCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C24H29ClN4/c1-28-18-22(24(27-28)21-8-5-9-23(25)14-21)15-26-12-10-20-11-13-29(17-20)16-19-6-3-2-4-7-19/h2-9,14,18,20,26H,10-13,15-17H2,1H3
• InChIKey: HSOROACMRGDLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-benzylpyrrolidin-3-yl)ethyl]({[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1-benzylpyrrolidin-3-yl)ethyl]({[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl})amine
• 别名: 2-(1-benzyl-3-pyrrolidinyl)-N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8336321
• LogD (pH = 7.4): 0.096978165
• Log P: 4.808455
• 摩尔折射率: 132.6601 cm^3
• 极化性: 48.412247 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.64
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8