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

• ChemBase编号: 327239
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: n1(c(nc(n1)Cc1sccc1)CC1CCS(=O)(=O)CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1CCS(=O)(=O)CC1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O4S2/c19-15(20)10-18-14(8-11-3-6-24(21,22)7-4-11)16-13(17-18)9-12-2-1-5-23-12/h1-2,5,11H,3-4,6-10H2,(H,19,20)
• InChIKey: IQLCFLDZLBQXNP-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-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9635003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42655408
• LogD (pH = 7.4): -2.079574
• Log P: 0.99793243
• 摩尔折射率: 101.5773 cm^3
• 极化性: 35.03431 Å^3
• 极化表面积: 102.15 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.64
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6