2-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase编号: 732846
• 分子式: C14H13N5O2S2
• 平均质量: 347.41532
• 单一同位素质量: 347.05106668
• SMILES: n1(c(nc(n1)C)CSc1sc(nn1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nn(c(n1)CSc1nnc(s1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H13N5O2S2/c1-8-15-12(7-22-14-17-16-9(2)23-14)19(18-8)11-6-4-3-5-10(11)13(20)21/h3-6H,7H2,1-2H3,(H,20,21)
• InChIKey: HXVRNQRJEVKYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC传统名: 2-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl)benzoic acid
• 别名: 2-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3598723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0924185
• LogD (pH = 7.4): -1.4205825
• Log P: 2.0392785
• 摩尔折射率: 91.5657 cm^3
• 极化性: 33.877804 Å^3
• 极化表面积: 93.79 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: 1
• Log P: 2.82
• LOG S: -4.14
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5