[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 622154
• 分子式: C14H19ClN4
• 平均质量: 278.78046
• 单一同位素质量: 278.12982431
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cnccc1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1cccnc1)C)Cl)C
• InChI: InChI=1S/C14H19ClN4/c1-4-13-12(14(15)19(3)17-13)10-18(2)9-11-6-5-7-16-8-11/h5-8H,4,9-10H2,1-3H3
• InChIKey: DLJVOGUTXUIZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.025626
• LogD (pH = 7.4): 1.9564008
• Log P: 2.0002646
• 摩尔折射率: 89.9841 cm^3
• 极化性: 30.142462 Å^3
• 极化表面积: 33.95 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: 2.19
• LOG S: -0.8
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5