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

• ChemBase编号: 619590
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(scc1CN(C(=O)Cn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cn1cncn1
• InChI: InChI=1S/C15H15N5OS/c1-19(14(21)8-20-11-16-10-17-20)7-13-9-22-15(18-13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
• InChIKey: RJSKMDFBBOGIHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3221747
• LogD (pH = 7.4): 1.3224832
• Log P: 1.3224871
• 摩尔折射率: 106.2361 cm^3
• 极化性: 32.4827 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: 1.16
• LOG S: -2.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5