2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide

• ChemBase编号: 785232
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)Cc2nc(sc2)C)ccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H14N6OS/c1-9-16-12(8-22-9)6-13(21)15-7-10-3-2-4-11(5-10)14-17-19-20-18-14/h2-5,8H,6-7H2,1H3,(H,15,21)(H,17,18,19,20)
• InChIKey: YZJYYEVOBAQXAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.295825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11044188
• LogD (pH = 7.4): -0.3979859
• Log P: 0.99707955
• 摩尔折射率: 95.3364 cm^3
• 极化性: 31.557222 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.06
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5