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

• ChemBase编号: 701594
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCc2nc(cs2)CC)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C15H15N5OS/c1-2-12-8-22-13(19-12)7-16-15(21)11-5-3-10(4-6-11)14-17-9-18-20-14/h3-6,8-9H,2,7H2,1H3,(H,16,21)(H,17,18,20)
• InChIKey: JERSXSMMWZLDHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.302188
• LogD (pH = 7.4): 2.298573
• Log P: 2.3024054
• 摩尔折射率: 96.6721 cm^3
• 极化性: 32.188263 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.8
• LOG S: -3.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5