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

• ChemBase编号: 644248
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: C1(C(=O)N2CCN(CCn3ncnc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C15H24N6O2/c1-2-19-10-13(9-14(19)22)15(23)20-6-3-18(4-7-20)5-8-21-12-16-11-17-21/h11-13H,2-10H2,1H3
• InChIKey: YYPHQHRCVQAJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.6056325
• LogD (pH = 7.4): -1.6384324
• Log P: -1.589883
• 摩尔折射率: 97.8213 cm^3
• 极化性: 32.66039 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
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: -1.4
• LOG S: -1.65
• 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