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

• ChemBase编号: 530451
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C27H33FN4O3/c1-19(2)31-15-24(35-18-21-10-12-22(28)13-11-21)14-30(17-26(31)33)16-25-20(3)29(4)32(27(25)34)23-8-6-5-7-9-23/h5-13,19,24H,14-18H2,1-4H3
• InChIKey: SDUYPDAYHCMPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(4-fluorophenyl)methoxy]-1-isopropyl-1,4-diazepan-2-one
• 别名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-[(4-fluorobenzyl)oxy]-1-isopropyl-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1398343
• LogD (pH = 7.4): 2.499098
• Log P: 2.6427152
• 摩尔折射率: 134.7167 cm^3
• 极化性: 51.26144 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.29
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 6