2-{5-[3-(1,1-dioxo-1λ6-thiomorpholin-4-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 725108
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: n1(c(nc(n1)C)c1cc(N2CCS(=O)(=O)CC2)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cccc(c1)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C15H18N4O4S/c1-11-16-15(19(17-11)10-14(20)21)12-3-2-4-13(9-12)18-5-7-24(22,23)8-6-18/h2-4,9H,5-8,10H2,1H3,(H,20,21)
• InChIKey: BMVRBPTYXSGJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[3-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[3-(1,1-dioxidothiomorpholin-4-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.866747
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9718438
• LogD (pH = 7.4): -2.5884001
• Log P: 0.67785376
• 摩尔折射率: 109.9765 cm^3
• 极化性: 34.508156 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -0.94
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4