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

• ChemBase编号: 790463
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CCn3ncnc3)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H24N6O2/c23-15-9-13(10-22(15)14-1-2-14)16(24)20-6-3-19(4-7-20)5-8-21-12-17-11-18-21/h11-14H,1-10H2
• InChIKey: HWAGZWPMZHRYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-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): -2.496876
• LogD (pH = 7.4): -1.5296758
• Log P: -1.4811263
• 摩尔折射率: 100.2839 cm^3
• 极化性: 33.776566 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: -1.56
• LOG S: -1.6
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5