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

• ChemBase编号: 829607
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1(c(nc(n1)C)CSc1cn(c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CSc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C15H16N4O2S/c1-10-16-14(19(17-10)8-15(20)21)9-22-13-7-18(2)12-6-4-3-5-11(12)13/h3-7H,8-9H2,1-2H3,(H,20,21)
• InChIKey: LVAVSZMTFGDKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5203643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29132682
• LogD (pH = 7.4): -1.1410211
• Log P: 2.272263
• 摩尔折射率: 97.6738 cm^3
• 极化性: 33.657104 Å^3
• 极化表面积: 72.94 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.73
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5