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

• ChemBase编号: 546769
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CCc1cnn(c1)C
• InChI: InChI=1S/C18H22ClN5/c1-22(8-7-14-10-20-23(2)11-14)12-16-13-24(3)21-18(16)15-5-4-6-17(19)9-15/h4-6,9-11,13H,7-8,12H2,1-3H3
• InChIKey: GOAKWBUJKREFNE-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18224879
• LogD (pH = 7.4): 1.7374845
• Log P: 3.4206173
• 摩尔折射率: 121.3441 cm^3
• 极化性: 38.68773 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.63
• LOG S: -3.79
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6