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

• ChemBase编号: 574256
• 分子式: C18H25ClN4
• 平均质量: 332.8709
• 单一同位素质量: 332.1767745
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CC1CCCN1C
• InChI: InChI=1S/C18H25ClN4/c1-21(13-17-8-5-9-22(17)2)11-15-12-23(3)20-18(15)14-6-4-7-16(19)10-14/h4,6-7,10,12,17H,5,8-9,11,13H2,1-3H3
• InChIKey: PSPSFHOYFSYHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33066255
• LogD (pH = 7.4): 1.174292
• Log P: 3.4638321
• 摩尔折射率: 108.3034 cm^3
• 极化性: 38.78569 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: 3.59
• LOG S: -1.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5