4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 346202
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H25N5OS/c1-9(2)7-12(14-17-8-18-21(14)6)20-15(22)13-11(5)19-16(23-13)10(3)4/h8-10,12H,7H2,1-6H3,(H,20,22)
• InChIKey: RXNCKAWSOXXMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3585205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6985078
• LogD (pH = 7.4): 2.6986003
• Log P: 2.6986058
• 摩尔折射率: 103.4438 cm^3
• 极化性: 34.682987 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6