3-(3-hydroxyquinoxalin-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 864786
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCN(CCn2ncnc2)CC1)O
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N7O2/c27-18(6-5-17-19(28)23-16-4-2-1-3-15(16)22-17)25-10-7-24(8-11-25)9-12-26-14-20-13-21-26/h1-4,13-14H,5-12H2,(H,23,28)
• InChIKey: GHTRYGUXUPVKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 3-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}propyl)-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039344
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.49846727
• LogD (pH = 7.4): 0.52067715
• Log P: 0.5767939
• 摩尔折射率: 115.0618 cm^3
• 极化性: 40.686764 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.62
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6