4-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

• ChemBase编号: 833424
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(nn(c1C1CN(C(=O)C1)c1cc(O)ccc1)CCO)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1C1CN(C(=O)C1)c1cccc(c1)O)c1ccc(o1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-5-6-16(27-12)18-20-19(23(21-18)7-8-24)13-9-17(26)22(11-13)14-3-2-4-15(25)10-14/h2-6,10,13,24-25H,7-9,11H2,1H3
• InChIKey: YWFKAAJXIPIKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-[1-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.211227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3976538
• LogD (pH = 7.4): 1.3911113
• Log P: 1.3977399
• 摩尔折射率: 120.1755 cm^3
• 极化性: 37.47038 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 0.71
• LOG S: -2.49
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5