1-(3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 589910
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)CC1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-11-19(24-23-15)21-20(18-8-4-3-5-9-18)22-14-26(21)13-17-7-6-10-25(12-17)16(2)27/h3-5,8-9,11,14,17H,6-7,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: VZDFJDFCQIBNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.785462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6611673
• LogD (pH = 7.4): 1.7882189
• Log P: 1.7901672
• 摩尔折射率: 106.2853 cm^3
• 极化性: 42.85489 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: 2.08
• LOG S: -3.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4