4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 598267
• 分子式: C21H25F3N4O4
• 平均质量: 454.4428096
• 单一同位素质量: 454.18278996
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C21H25F3N4O4/c1-13(2)28-10-17(31-12-15-4-6-16(7-5-15)32-21(22,23)24)9-27(11-19(28)29)20(30)18-8-14(3)25-26-18/h4-8,13,17H,9-12H2,1-3H3,(H,25,26)
• InChIKey: QCVDLYUYTGKBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 10.848673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.049454
• LogD (pH = 7.4): 3.0493102
• Log P: 3.0494611
• 摩尔折射率: 106.6901 cm^3
• 极化性: 41.023903 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.41
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5