[(1-butyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 702898
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(ncnn1CCCC)CN(Cc1ncccc1)C
• Canonical SMILES: CCCCn1ncnc1CN(Cc1ccccn1)C
• InChI: InChI=1S/C14H21N5/c1-3-4-9-19-14(16-12-17-19)11-18(2)10-13-7-5-6-8-15-13/h5-8,12H,3-4,9-11H2,1-2H3
• InChIKey: AAYKRAYNCUMHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-butyl-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(1-butyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5255965
• LogD (pH = 7.4): 1.6396525
• Log P: 1.6413211
• 摩尔折射率: 87.8123 cm^3
• 极化性: 29.281265 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -0.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7