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

• ChemBase编号: 572185
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O/c1-25-16-22(17-26-12-5-13-27(18-28)15-14-26)23(24-25)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h8-11,16,18-19H,2-7,12-15,17H2,1H3
• InChIKey: KNWLFLHFGRJMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-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): 1.1287441
• LogD (pH = 7.4): 2.8904874
• Log P: 3.5758426
• 摩尔折射率: 125.1561 cm^3
• 极化性: 45.010403 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: -2.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4