1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 568929
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H23N5O/c1-14-12-15(2)25(23-14)18-7-5-16(6-8-18)20(26)24-11-3-4-17(13-24)19-21-9-10-22-19/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,21,22)
• InChIKey: HPTSPCIANZYKLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3608587
• LogD (pH = 7.4): 2.0754497
• Log P: 2.1181927
• 摩尔折射率: 102.0704 cm^3
• 极化性: 38.646923 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3