3-methyl-1-(2-methylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one

• ChemBase编号: 542586
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H22N6O2/c1-12(2)9-21-6-7-23(13(3)16(21)24)17(25)14-4-5-18-15(8-14)22-10-19-20-11-22/h4-5,8,10-13H,6-7,9H2,1-3H3
• InChIKey: UBJMYVMAJAKNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21037127
• LogD (pH = 7.4): 0.2106677
• Log P: 0.21067147
• 摩尔折射率: 105.2203 cm^3
• 极化性: 34.903915 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.25
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4