2-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase编号: 573162
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: n1(c(nc(n1)C1COCC1)c1oc(cc1)CSC)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCc1ccc(o1)c1nc(nn1c1ccccc1C(=O)O)C1COCC1
• InChI: InChI=1S/C19H19N3O4S/c1-27-11-13-6-7-16(26-13)18-20-17(12-8-9-25-10-12)21-22(18)15-5-3-2-4-14(15)19(23)24/h2-7,12H,8-11H2,1H3,(H,23,24)
• InChIKey: OYZOIOCLMMDKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC传统名: 2-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxolan-3-yl)-1,2,4-triazol-1-yl)benzoic acid
• 别名: 2-[5-{5-[(methylthio)methyl]-2-furyl}-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3380868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9489861
• LogD (pH = 7.4): -0.36634713
• Log P: 3.098215
• 摩尔折射率: 114.4896 cm^3
• 极化性: 40.01134 Å^3
• 极化表面积: 90.38 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: 2.61
• LOG S: -4.24
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6