1-methyl-3-[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 335361
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)C2CC(=O)NC2)CC1)c1ccccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-22-19(27)24(15-5-3-2-4-6-15)17(21-22)13-7-9-23(10-8-13)18(26)14-11-16(25)20-12-14/h2-6,13-14H,7-12H2,1H3,(H,20,25)
• InChIKey: MCXQJJUSXIYNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(5-oxopyrrolidin-3-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: 14.159238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28136057
• LogD (pH = 7.4): 0.28136066
• Log P: 0.28136072
• 摩尔折射率: 98.4342 cm^3
• 极化性: 37.607113 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.42
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 3