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

• ChemBase编号: 349297
• 分子式: C13H12N6O2S2
• 平均质量: 348.40338
• 单一同位素质量: 348.04631565
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)CSc1sc(nn1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CSc1nnc(s1)C)c1ccncc1
• InChI: InChI=1S/C13H12N6O2S2/c1-8-16-17-13(23-8)22-7-10-15-12(9-2-4-14-5-3-9)18-19(10)6-11(20)21/h2-5H,6-7H2,1H3,(H,20,21)
• InChIKey: FJJMAPNJLMNFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5943465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1905079
• LogD (pH = 7.4): -2.5103126
• Log P: 0.49565607
• 摩尔折射率: 109.5656 cm^3
• 极化性: 33.12951 Å^3
• 极化表面积: 106.68 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: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.79
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 6