2-[3-(5-methylfuran-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 447243
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1(c(nc(n1)c1oc(cc1)C)CN1C(=O)CCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)c1ccccc1C(=O)O)CN1CCCC1=O
• InChI: InChI=1S/C19H18N4O4/c1-12-8-9-15(27-12)18-20-16(11-22-10-4-7-17(22)24)23(21-18)14-6-3-2-5-13(14)19(25)26/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,25,26)
• InChIKey: NFPXTDVQNGOXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3466256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08413396
• LogD (pH = 7.4): -1.4055666
• Log P: 2.0567894
• 摩尔折射率: 108.8379 cm^3
• 极化性: 37.48831 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5