4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 457400
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C21H25N5O/c1-3-25-12-9-22-20(25)16-7-10-26(11-8-16)21(27)18-14-23-24-19(18)17-6-4-5-15(2)13-17/h4-6,9,12-14,16H,3,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: YMRJTOGSVUFJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 10.813076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2941651
• LogD (pH = 7.4): 2.9457326
• Log P: 2.9767003
• 摩尔折射率: 107.2596 cm^3
• 极化性: 41.18215 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: 1.7
• LOG S: -3.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4