2-{1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 731632
• 分子式: C13H15N7
• 平均质量: 269.3051
• 单一同位素质量: 269.13889352
• SMILES: n1c(nn(c1CCCn1ncnc1)C)c1ncccc1
• Canonical SMILES: Cn1nc(nc1CCCn1cncn1)c1ccccn1
• InChI: InChI=1S/C13H15N7/c1-19-12(6-4-8-20-10-14-9-16-20)17-13(18-19)11-5-2-3-7-15-11/h2-3,5,7,9-10H,4,6,8H2,1H3
• InChIKey: MIDSPYKCQKQBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 2-{1-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 2-{1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.125742
• LogD (pH = 7.4): 1.1259882
• Log P: 1.1259915
• 摩尔折射率: 108.4892 cm^3
• 极化性: 28.296143 Å^3

Provided by Chembridge

• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.65