[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 789034
• 分子式: C14H19ClN4
• 平均质量: 278.78046
• 单一同位素质量: 278.12982431
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)Cc1ccncc1C
• InChI: InChI=1S/C14H19ClN4/c1-10-7-16-6-5-12(10)8-18(3)9-13-11(2)17-19(4)14(13)15/h5-7H,8-9H2,1-4H3
• InChIKey: BCBIKPDMCHJACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59545404
• LogD (pH = 7.4): 1.736448
• Log P: 1.8131502
• 摩尔折射率: 90.3984 cm^3
• 极化性: 30.06654 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -0.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4