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

• ChemBase编号: 654426
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C18H20ClN5/c1-13(17-7-8-20-12-21-17)23(2)10-15-11-24(3)22-18(15)14-5-4-6-16(19)9-14/h4-9,11-13H,10H2,1-3H3
• InChIKey: HMKDIWYKXINUHS-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-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8784841
• LogD (pH = 7.4): 3.272084
• Log P: 3.430822
• 摩尔折射率: 108.3217 cm^3
• 极化性: 38.40657 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5