4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 533944
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: n1(nc(c(c1)CN1CCN(C=O)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H24F2N4O/c1-17-5-2-3-6-20(17)23-18(14-27-9-4-10-28(16-30)12-11-27)15-29(26-23)22-8-7-19(24)13-21(22)25/h2-3,5-8,13,15-16H,4,9-12,14H2,1H3
• InChIKey: NWAOJYZUSZTRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[1-(2,4-difluorophenyl)-3-(2-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): 1.6183915
• LogD (pH = 7.4): 3.3542814
• Log P: 3.9176369
• 摩尔折射率: 113.8968 cm^3
• 极化性: 44.313755 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: 3.71
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4