1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 732422
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(c3nnc[nH]3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C20H24N6O/c1-14-11-15(2)26(24-14)12-16-3-5-18(6-4-16)20(27)25-9-7-17(8-10-25)19-21-13-22-23-19/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: IUNLBPANWUXRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.065334
• LogD (pH = 7.4): 1.0670366
• Log P: 1.0683482
• 摩尔折射率: 117.5949 cm^3
• 极化性: 38.860535 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: 0.46
• LOG S: -2.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4