4-(1-ethyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 765990
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-25-14-11-22-20(25)17-9-12-26(13-10-17)21(27)18-15-19(24(2)23-18)16-7-5-4-6-8-16/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3
• InChIKey: SADRAWUOVMJPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8244485
• LogD (pH = 7.4): 2.476155
• Log P: 2.506956
• 摩尔折射率: 117.3119 cm^3
• 极化性: 41.174763 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.77
• LOG S: -2.51
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4