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

• ChemBase编号: 544484
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H23N5O/c1-14-12-15(2)25(23-14)18-5-3-4-17(13-18)20(26)24-10-6-16(7-11-24)19-21-8-9-22-19/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: GLIJYGRDNWSXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1927154
• LogD (pH = 7.4): 1.9170218
• Log P: 1.9622852
• 摩尔折射率: 102.2244 cm^3
• 极化性: 38.64746 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: 1.16
• LOG S: -2.74
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3