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

• ChemBase编号: 656241
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c1(n(CCc2ncnn2C)ccn1)c1ncccc1
• Canonical SMILES: Cn1ncnc1CCn1ccnc1c1ccccn1
• InChI: InChI=1S/C13H14N6/c1-18-12(16-10-17-18)5-8-19-9-7-15-13(19)11-4-2-3-6-14-11/h2-4,6-7,9-10H,5,8H2,1H3
• InChIKey: XEGZBGQTVDKTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0447036
• LogD (pH = 7.4): 1.0473588
• Log P: 1.0473927
• 摩尔折射率: 93.1987 cm^3
• 极化性: 27.321886 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.28
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4