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

• ChemBase编号: 584392
• 分子式: C14H14N6OS2
• 平均质量: 346.43056
• 单一同位素质量: 346.0670511
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2nc(sc2)CSC)cccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H14N6OS2/c1-22-8-12-16-9(7-23-12)6-15-14(21)11-5-3-2-4-10(11)13-17-19-20-18-13/h2-5,7H,6,8H2,1H3,(H,15,21)(H,17,18,19,20)
• InChIKey: DUYNAPHCMJVZAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1342916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34054327
• LogD (pH = 7.4): -0.07295539
• Log P: 1.5294994
• 摩尔折射率: 103.615 cm^3
• 极化性: 34.502956 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6