1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 435144
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C20H24N6O/c27-19(7-4-10-26-15-21-14-23-26)25-11-8-17(9-12-25)20-18(13-22-24-20)16-5-2-1-3-6-16/h1-3,5-6,13-15,17H,4,7-12H2,(H,22,24)
• InChIKey: UDWMODBYYBGZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4229872
• LogD (pH = 7.4): 1.423295
• Log P: 1.423299
• 摩尔折射率: 116.8538 cm^3
• 极化性: 40.656574 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6