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

• ChemBase编号: 600854
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: n1(nc(nc1CCSC)C(C)C)c1c(cncc1)C
• Canonical SMILES: CSCCc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C14H20N4S/c1-10(2)14-16-13(6-8-19-4)18(17-14)12-5-7-15-9-11(12)3/h5,7,9-10H,6,8H2,1-4H3
• InChIKey: RTHKTGNEDLYZGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4724355
• LogD (pH = 7.4): 2.987195
• Log P: 3.4683707
• 摩尔折射率: 81.8258 cm^3
• 极化性: 31.339321 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.41
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5