1-phenyl-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 759463
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=O)C(C(=O)N2CCN(CCn3ncnc3)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N6O2/c26-18(17-6-7-25(19(17)27)16-4-2-1-3-5-16)23-11-8-22(9-12-23)10-13-24-15-20-14-21-24/h1-5,14-15,17H,6-13H2
• InChIKey: LIYATKYZRQZDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-phenyl-3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-phenyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}carbonyl)pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 113.0561 cm^3
• 极化性: 38.52362 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.061345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97487766
• LogD (pH = 7.4): 0.015556797
• Log P: 0.06729448