[(6-chloropyridin-3-yl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 823818
• 分子式: C12H16ClN5
• 平均质量: 265.74194
• 单一同位素质量: 265.10942322
• SMILES: c1(n(cnn1)CC)CN(Cc1cnc(Cl)cc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C12H16ClN5/c1-3-18-9-15-16-12(18)8-17(2)7-10-4-5-11(13)14-6-10/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: BHFMKQWUKHHFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl][(4-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(6-chloropyridin-3-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37791908
• LogD (pH = 7.4): 0.81081814
• Log P: 0.8203939
• 摩尔折射率: 75.0658 cm^3
• 极化性: 27.54902 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5