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

• ChemBase编号: 615070
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CCn3ncnc3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H28N6O2/c1-17(2,3)23-11-14(10-15(23)24)16(25)21-7-4-20(5-8-21)6-9-22-13-18-12-19-22/h12-14H,4-11H2,1-3H3
• InChIKey: NSFOGXQEORUAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.908481
• LogD (pH = 7.4): -0.9412807
• Log P: -0.89273125
• 摩尔折射率: 106.8783 cm^3
• 极化性: 36.32517 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.45
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5