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

• ChemBase编号: 345981
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(n(nc(n1)C)CCc1ccccc1)c1cc(n2cnnc2)ncc1
• Canonical SMILES: Cc1nn(c(n1)c1ccnc(c1)n1cnnc1)CCc1ccccc1
• InChI: InChI=1S/C18H17N7/c1-14-22-18(25(23-14)10-8-15-5-3-2-4-6-15)16-7-9-19-17(11-16)24-12-20-21-13-24/h2-7,9,11-13H,8,10H2,1H3
• InChIKey: UWZDHUVAKQWTNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2181966
• LogD (pH = 7.4): 2.2190664
• Log P: 2.2190776
• 摩尔折射率: 129.5503 cm^3
• 极化性: 36.04291 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.21
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5