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

• ChemBase编号: 629397
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1nc(nc1C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-12-18-13(2)22(20-12)10-16(23)21(3)9-15-11-24-17(19-15)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: BSWZTJQLDBRFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1161559
• LogD (pH = 7.4): 2.117058
• Log P: 2.1170695
• 摩尔折射率: 115.3012 cm^3
• 极化性: 36.001953 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5