N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 485495
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c(c(sc1C)CNC(=O)c1cc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C16H17N5OS/c1-3-14-15(23-11(2)20-14)8-17-16(22)12-5-4-6-13(7-12)21-9-18-19-10-21/h4-7,9-10H,3,8H2,1-2H3,(H,17,22)
• InChIKey: YUPRVMQQXFNZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.031578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.319449
• LogD (pH = 7.4): 1.3209321
• Log P: 1.3209511
• 摩尔折射率: 101.4619 cm^3
• 极化性: 33.949085 Å^3

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.73