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

• ChemBase编号: 666615
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: n1c(nn(c1CC1CCS(=O)(=O)CC1)CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1CCS(=O)(=O)CC1)c1ccncc1
• InChI: InChI=1S/C15H18N4O4S/c20-14(21)10-19-13(9-11-3-7-24(22,23)8-4-11)17-15(18-19)12-1-5-16-6-2-12/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)
• InChIKey: GMMNNENBVFWQNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6700983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0262
• LogD (pH = 7.4): -3.4072115
• Log P: -0.4182645
• 摩尔折射率: 108.5953 cm^3
• 极化性: 34.332077 Å^3
• 极化表面积: 115.04 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: 7
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.36
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5