1-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 559725
• 分子式: C24H26F2N4O
• 平均质量: 424.4862464
• 单一同位素质量: 424.20746791
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C24H26F2N4O/c1-17-6-3-4-7-21(17)24-19(15-28-10-5-11-29(13-12-28)18(2)31)16-30(27-24)23-9-8-20(25)14-22(23)26/h3-4,6-9,14,16H,5,10-13,15H2,1-2H3
• InChIKey: JHUMIFRSFZNTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6062433
• LogD (pH = 7.4): 3.3544447
• Log P: 3.9663358
• 摩尔折射率: 118.3873 cm^3
• 极化性: 46.154938 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.79
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4