2-methyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 826399
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(nc(sc1)C)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCc1nncn1C(C)C
• InChI: InChI=1S/C12H17N5OS/c1-8(2)17-7-14-16-11(17)4-5-13-12(18)10-6-19-9(3)15-10/h6-8H,4-5H2,1-3H3,(H,13,18)
• InChIKey: PPYKINLHEGBHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.642446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16790321
• LogD (pH = 7.4): 0.1680577
• Log P: 0.16805968
• 摩尔折射率: 75.1843 cm^3
• 极化性: 27.44615 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.38
• LOG S: -1.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5