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

• ChemBase编号: 651650
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)11-16-22-18(25(23-16)17-7-5-6-8-20-17)12-15-19(26)21-9-10-24(15)14(3)4/h5-8,13-15H,9-12H2,1-4H3,(H,21,26)
• InChIKey: APGLLYMYFLOZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methylpropyl)-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-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 3-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.034533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.934089
• LogD (pH = 7.4): 2.6040695
• Log P: 2.6249452
• 摩尔折射率: 102.4676 cm^3
• 极化性: 38.982655 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6