1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 736357
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O/c1-17-6-8-21(9-7-17)27-16-20(15-26-12-10-22(28)24-11-13-26)23(25-27)19-5-3-4-18(2)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: ODRAMVUQKAPBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.434594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3233905
• LogD (pH = 7.4): 3.096231
• Log P: 4.020584
• 摩尔折射率: 113.3429 cm^3
• 极化性: 45.0071 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.17
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4