2-(1H-pyrazol-1-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 336911
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(n2cnnc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1cnnc1)n1cccn1
• InChI: InChI=1S/C14H20N6O/c1-2-13(20-7-3-6-17-20)14(21)18-8-4-12(5-9-18)19-10-15-16-11-19/h3,6-7,10-13H,2,4-5,8-9H2,1H3
• InChIKey: NWUNJKKUZCAJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one
• 别名: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43494403
• LogD (pH = 7.4): -0.4345824
• Log P: -0.4345778
• 摩尔折射率: 91.2682 cm^3
• 极化性: 29.751415 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4