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

• ChemBase编号: 685516
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: n1(nc(nc1CSc1ccncc1)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)CSc1ccncc1)c1ccncc1C)C
• InChI: InChI=1S/C17H19N5S/c1-12(2)17-20-16(11-23-14-4-7-18-8-5-14)22(21-17)15-6-9-19-10-13(15)3/h4-10,12H,11H2,1-3H3
• InChIKey: ZBOWAYVMJFNFIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.162099
• LogD (pH = 7.4): 2.8223817
• Log P: 3.2602606
• 摩尔折射率: 94.9931 cm^3
• 极化性: 36.416225 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.98
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5