2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 524676
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(c2nnc[nH]2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]cnn1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-18(15(2)26(24-14)17-6-4-3-5-7-17)12-19(27)25-10-8-16(9-11-25)20-21-13-22-23-20/h3-7,13,16H,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: OSMWBCXNMLUSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98085856
• LogD (pH = 7.4): 0.98071843
• Log P: 0.98199886
• 摩尔折射率: 106.492 cm^3
• 极化性: 39.82519 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4