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

• ChemBase编号: 837659
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(nc(c(c1)CN1CCC(=O)NCC1C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C24H28N4O/c1-17-9-10-18(2)22(13-17)28-16-21(24(26-28)20-7-5-4-6-8-20)15-27-12-11-23(29)25-14-19(27)3/h4-10,13,16,19H,11-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: XEBJKJIKKWJRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.465764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5453212
• LogD (pH = 7.4): 3.2929935
• Log P: 4.437159
• 摩尔折射率: 117.7617 cm^3
• 极化性: 46.855 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