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

• ChemBase编号: 664441
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(c(C2CN(C(=O)c3ccc(n4cncc4)cc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C25H25N5O/c1-18-5-2-3-7-22(18)23-15-27-28-24(23)20-6-4-13-29(16-20)25(31)19-8-10-21(11-9-19)30-14-12-26-17-30/h2-3,5,7-12,14-15,17,20H,4,6,13,16H2,1H3,(H,27,28)
• InChIKey: DXOLHDDLZHXMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.178623
• LogD (pH = 7.4): 3.6214771
• Log P: 3.6540267
• 摩尔折射率: 133.3843 cm^3
• 极化性: 47.87821 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4