2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 787676
• 分子式: C15H11N5O3S
• 平均质量: 341.34454
• 单一同位素质量: 341.05826024
• SMILES: c1(n(cnn1)C)Sc1oc(c2nc3c([nH]2)cc(C(=O)O)cc3)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H11N5O3S/c1-20-7-16-19-15(20)24-12-5-4-11(23-12)13-17-9-3-2-8(14(21)22)6-10(9)18-13/h2-7H,1H3,(H,17,18)(H,21,22)
• InChIKey: XEBHKFCLHPUOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1H-benzimidazole-6-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 99.1956 cm^3
• 极化性: 34.506355 Å^3
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.843329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23308584
• LogD (pH = 7.4): -1.2237575
• Log P: 1.4789717