N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 327191
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)C(=O)Nc1sc(nn1)CC
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-5-12-20-21-16(25-12)19-15(24)14-18-13(9(2)3)22-23(14)11-6-7-17-8-10(11)4/h6-9H,5H2,1-4H3,(H,19,21,24)
• InChIKey: CAFJXXGKZSMZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazole-3-carboxamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8424146
• LogD (pH = 7.4): 2.5062294
• Log P: 2.6665378
• 摩尔折射率: 99.1867 cm^3
• 极化性: 36.0328 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.88
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5