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

• ChemBase编号: 763538
• 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)C1CCN(C(=O)CC2NC(=O)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-16-7-6-14(20-16)12-17(26)23-10-8-13(9-11-23)18-21-22-19(27)24(18)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,20,25)(H,22,27)
• InChIKey: BITVSGGFWIPPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45376596
• LogD (pH = 7.4): 0.45145062
• Log P: 0.4537958
• 摩尔折射率: 97.9058 cm^3
• 极化性: 37.607143 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: -1.8
• LOG S: -1.67
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4