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

• ChemBase编号: 321233
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)26(24-15)14-17-4-3-5-19(13-17)21(27)25-10-6-18(7-11-25)20-22-8-9-23-20/h3-5,8-9,12-13,18H,6-7,10-11,14H2,1-2H3,(H,22,23)
• InChIKey: LUOOFQZTBMFBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): 1.2577759
• LogD (pH = 7.4): 1.983518
• Log P: 2.0287998
• 摩尔折射率: 117.3787 cm^3
• 极化性: 39.730885 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4