6-[(2-fluorophenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 594097
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)n[nH]c(c1)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H27FN4O3/c1-14(2)9-25-10-17(29-13-16-6-4-5-7-18(16)22)11-26(12-20(25)27)21(28)19-8-15(3)23-24-19/h4-8,14,17H,9-13H2,1-3H3,(H,23,24)
• InChIKey: DDFDKLGBMCTIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 10.848674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2319643
• LogD (pH = 7.4): 2.2318208
• Log P: 2.2319715
• 摩尔折射率: 108.413 cm^3
• 极化性: 40.643147 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.17
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5