3-butyl-1-methyl-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 374992
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H22N6O2/c1-3-4-5-14-17(25)21(2)8-9-23(14)16(24)13-6-7-15(18-10-13)22-11-19-20-12-22/h6-7,10-12,14H,3-5,8-9H2,1-2H3
• InChIKey: LFNBVKSEPNPOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08895
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37762225
• LogD (pH = 7.4): 0.3780229
• Log P: 0.37802804
• 摩尔折射率: 105.2021 cm^3
• 极化性: 34.903748 Å^3
• 极化表面积: 84.22 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: -0.6
• LOG S: -2.49
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5