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

• ChemBase编号: 733013
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)CSC(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CSC(C)C)c1ccncc1
• InChI: InChI=1S/C13H16N4O2S/c1-9(2)20-8-11-15-13(10-3-5-14-6-4-10)16-17(11)7-12(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
• InChIKey: DFUMYIVUGYNJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.12968917
• LogD (pH = 7.4): -1.7005261
• Log P: 1.2607801
• 摩尔折射率: 99.661 cm^3
• 极化性: 30.272589 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.898772
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.88
• LOG S: -2.54
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5