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

• ChemBase编号: 832918
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(c2c(nns2)C(C)C)n(nc(n1)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1snnc1C(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C14H16N6S/c1-8(2)12-13(21-19-17-12)14-16-10(4)18-20(14)11-5-6-15-9(3)7-11/h5-8H,1-4H3
• InChIKey: ZEUFTMWLVCNCAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9847127
• LogD (pH = 7.4): 1.838967
• Log P: 2.463741
• 摩尔折射率: 93.6294 cm^3
• 极化性: 31.818874 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.46
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3