2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide

• ChemBase编号: 443184
• 分子式: C12H11N7OS2
• 平均质量: 333.39204
• 单一同位素质量: 333.04665001
• SMILES: c1(nnn[nH]1)c1c(NC(=O)CSc2sc(nn2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nnn[nH]1)CSc1nnc(s1)C
• InChI: InChI=1S/C12H11N7OS2/c1-7-14-17-12(22-7)21-6-10(20)13-9-5-3-2-4-8(9)11-15-18-19-16-11/h2-5H,6H2,1H3,(H,13,20)(H,15,16,18,19)
• InChIKey: PGMJLBJXXGBTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(1H-tetrazol-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.1613655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10717666
• LogD (pH = 7.4): -0.5365269
• Log P: 1.0653352
• 摩尔折射率: 99.9338 cm^3
• 极化性: 31.9863 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.04
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 5