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

• ChemBase编号: 639675
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O/c1-19-7-9-23(10-8-19)28-17-22(16-26-11-4-12-27(18-29)14-13-26)24(25-28)21-6-3-5-20(2)15-21/h3,5-10,15,17-18H,4,11-14,16H2,1-2H3
• InChIKey: CHJGTQOSFVBFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(3-methylphenyl)-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): 1.6824563
• LogD (pH = 7.4): 3.446158
• Log P: 4.1456547
• 摩尔折射率: 118.5052 cm^3
• 极化性: 46.853855 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: 3.96
• LOG S: -3.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4