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

• ChemBase编号: 822810
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2n(cnc2c2ccccc2)CC2CN(C(=O)C)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(cnc1c1ccccc1)CC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C22H27N5O/c1-3-27-15-20(12-24-27)22-21(19-9-5-4-6-10-19)23-16-26(22)14-18-8-7-11-25(13-18)17(2)28/h4-6,9-10,12,15-16,18H,3,7-8,11,13-14H2,1-2H3
• InChIKey: XZGCZZVEOIJWTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0826876
• LogD (pH = 7.4): 2.2171907
• Log P: 2.21928
• 摩尔折射率: 121.7809 cm^3
• 极化性: 44.709076 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5