2-({4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase编号: 495777
• 分子式: C31H41N5O4
• 平均质量: 547.68834
• 单一同位素质量: 547.31585482
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1)CC
• InChI: InChI=1S/C31H41N5O4/c1-5-34(6-2)30(38)23-40-27-19-33(22-29(37)35(20-27)18-17-25-13-9-7-10-14-25)21-28-24(3)32(4)36(31(28)39)26-15-11-8-12-16-26/h7-16,27H,5-6,17-23H2,1-4H3
• InChIKey: VQPPBCUWGIZSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC传统名: 2-({4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• 别名: 2-{[4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.81742346
• LogD (pH = 7.4): 1.7970599
• Log P: 1.8473002
• 摩尔折射率: 157.2853 cm^3
• 极化性: 60.18036 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.25
• 极化表面积: 80.02 Å^2
• 可自由旋转的化学键: 9