4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 658757
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H25FN4O/c1-18-3-9-22(10-4-18)28-16-20(15-26-11-2-12-27(17-29)14-13-26)23(25-28)19-5-7-21(24)8-6-19/h3-10,16-17H,2,11-15H2,1H3
• InChIKey: GKBQVYRWKXMBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4570122
• LogD (pH = 7.4): 3.1969314
• Log P: 3.774935
• 摩尔折射率: 113.6804 cm^3
• 极化性: 44.671047 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: 3.64
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4