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

• ChemBase编号: 769870
• 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)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H28N4O/c1-17-7-9-22(10-8-17)28-16-21(15-27-12-11-23(29)25-14-19(27)3)24(26-28)20-6-4-5-18(2)13-20/h4-10,13,16,19H,11-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: GPJLYARKIQMWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-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: 14.466799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5400015
• LogD (pH = 7.4): 3.2864509
• Log P: 4.437159
• 摩尔折射率: 117.7617 cm^3
• 极化性: 46.85385 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4