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

• ChemBase编号: 567262
• 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(ncc1)C
• Canonical SMILES: CC(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(CC1=O)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C21H25F3N4O4/c1-14(2)28-11-17(31-13-15-4-6-16(7-5-15)32-21(22,23)24)10-27(12-19(28)29)20(30)18-8-9-25-26(18)3/h4-9,14,17H,10-13H2,1-3H3
• InChIKey: HDEQYEVJQUQADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40585
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.507712
• LogD (pH = 7.4): 2.5077264
• Log P: 2.5077267
• 摩尔折射率: 117.0059 cm^3
• 极化性: 41.019886 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.95
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5