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

• ChemBase编号: 532920
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2NC(=O)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-17-7-6-15(20-17)18(26)23-10-8-13(9-11-23)12-16-21-22-19(27)24(16)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,20,25)(H,22,27)
• InChIKey: AFZUGAZXPPTDHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55754405
• LogD (pH = 7.4): 0.55522287
• Log P: 0.55757374
• 摩尔折射率: 97.8566 cm^3
• 极化性: 37.607174 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.62
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4