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

• ChemBase编号: 838956
• 分子式: C14H18ClN3
• 平均质量: 263.76582
• 单一同位素质量: 263.11892527
• SMILES: c1(cn(nc1)C)CN(CCc1ccc(Cl)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClN3/c1-17(10-13-9-16-18(2)11-13)8-7-12-3-5-14(15)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: GQHLUEAUMRGKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.0042304513
• LogD (pH = 7.4): 1.7238332
• Log P: 2.9596817
• 摩尔折射率: 87.6765 cm^3
• 极化性: 29.160069 Å^3
• 极化表面积: 21.06 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.78
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5