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

• ChemBase编号: 857398
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCN(CCn3ncnc3)CC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N6O2/c26-18-5-2-6-25(18)17-4-1-3-16(13-17)19(27)23-10-7-22(8-11-23)9-12-24-15-20-14-21-24/h1,3-4,13-15H,2,5-12H2
• InChIKey: ADAUFBXREJALRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93927354
• LogD (pH = 7.4): -0.049071703
• Log P: -0.00980149
• 摩尔折射率: 114.0206 cm^3
• 极化性: 38.309128 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: -1.15
• LOG S: -2.21
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5