[(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 837550
• 分子式: C13H16Cl2N4
• 平均质量: 299.19894
• 单一同位素质量: 298.07520189
• SMILES: c1(CN(CCc2cn(nc2)C)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C13H16Cl2N4/c1-18(4-3-10-5-17-19(2)8-10)9-11-12(14)6-16-7-13(11)15/h5-8H,3-4,9H2,1-2H3
• InChIKey: MHNSPTBDIPDTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(3,5-dichloropyridin-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): 1.0518309
• LogD (pH = 7.4): 2.2538135
• Log P: 2.3460538
• 摩尔折射率: 90.3244 cm^3
• 极化性: 30.207153 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: 2.24
• LOG S: -2.29
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5