3-{[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 617809
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(nc(n1)c1ccccc1)CC1N(C(C)C)CCNC1=O)c1ncccc1
• Canonical SMILES: O=C1NCCN(C1Cc1nc(nn1c1ccccn1)c1ccccc1)C(C)C
• InChI: InChI=1S/C21H24N6O/c1-15(2)26-13-12-23-21(28)17(26)14-19-24-20(16-8-4-3-5-9-16)25-27(19)18-10-6-7-11-22-18/h3-11,15,17H,12-14H2,1-2H3,(H,23,28)
• InChIKey: XDPJKRMYKRQVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-{[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 4-isopropyl-3-[(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.068855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.046266
• LogD (pH = 7.4): 3.0391
• Log P: 3.091145
• 摩尔折射率: 119.4778 cm^3
• 极化性: 41.969387 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.76
• LOG S: -3.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5