2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide

• ChemBase编号: 829292
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c(CC(=O)NC(c2ccc(n3ncnc3)cc2)C)csc1C
• Canonical SMILES: O=C(NC(c1ccc(cc1)n1cncn1)C)Cc1csc(n1)C
• InChI: InChI=1S/C16H17N5OS/c1-11(19-16(22)7-14-8-23-12(2)20-14)13-3-5-15(6-4-13)21-10-17-9-18-21/h3-6,8-11H,7H2,1-2H3,(H,19,22)
• InChIKey: BUGLJDHJVATIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.722981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7343267
• LogD (pH = 7.4): 1.735764
• Log P: 1.7357824
• 摩尔折射率: 89.9288 cm^3
• 极化性: 34.22751 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: 0.7
• LOG S: -2.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5