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

• ChemBase编号: 785970
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n(cnn1)CC)CN(C(=O)Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-3-22-12-18-20-15(22)10-21(2)16(23)9-14-11-24-17(19-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: GPUNYKMCGUSTLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6197512
• LogD (pH = 7.4): 1.6200155
• Log P: 1.6200188
• 摩尔折射率: 105.6751 cm^3
• 极化性: 36.086937 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.25
• LOG S: -3.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6