3-[1-(5-hydroxy-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 331455
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(=O)c(co2)O)CC1)c1ccccc1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H18N4O5/c24-14-10-16(28-11-15(14)25)18(26)22-8-6-12(7-9-22)17-20-21-19(27)23(17)13-4-2-1-3-5-13/h1-5,10-12,25H,6-9H2,(H,21,27)
• InChIKey: LDINYDQOXUDBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-hydroxy-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-hydroxy-4-oxopyran-2-carbonyl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-hydroxy-4-oxo-4H-pyran-2-yl)carbonyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.119753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2305217
• LogD (pH = 7.4): 1.2225815
• Log P: 1.2306237
• 摩尔折射率: 100.4019 cm^3
• 极化性: 37.347725 Å^3
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -2.26
• 极化表面积: 121.43 Å^2
• 可自由旋转的化学键: 3