1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-2-one

• ChemBase编号: 313674
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)O)Cc1ccccc1
• Canonical SMILES: OC1CN(CC(=O)N(C1)Cc1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-18-22(24(31)28(25(18)2)20-11-7-4-8-12-20)16-26-14-21(29)15-27(23(30)17-26)13-19-9-5-3-6-10-19/h3-12,21,29H,13-17H2,1-2H3
• InChIKey: IDRBVZZCQULZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20362432
• LogD (pH = 7.4): 0.9926836
• Log P: 1.0835037
• 摩尔折射率: 120.5817 cm^3
• 极化性: 46.00384 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.69
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 5