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

• ChemBase编号: 769147
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nn(c1=O)CCN1C(=O)CCC1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H25N5O2/c25-17-9-5-11-22(17)12-13-23-19(26)24(16-7-2-1-3-8-16)18(21-23)15-6-4-10-20-14-15/h1-3,7-8,15,20H,4-6,9-14H2
• InChIKey: WOEWGQOTYLWVAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8580236
• LogD (pH = 7.4): -0.6064741
• Log P: 1.2774793
• 摩尔折射率: 98.1998 cm^3
• 极化性: 37.88372 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5