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

• ChemBase编号: 843824
• 分子式: C22H27F3N4O4
• 平均质量: 468.4693896
• 单一同位素质量: 468.19844002
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H27F3N4O4/c1-14(2)29-11-18(32-13-16-5-7-17(8-6-16)33-22(23,24)25)10-28(12-20(29)30)21(31)19-9-15(3)26-27(19)4/h5-9,14,18H,10-13H2,1-4H3
• InChIKey: LQPXNSKKTOMTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-isopropyl-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): 2.6389785
• LogD (pH = 7.4): 2.6390953
• Log P: 2.6390967
• 摩尔折射率: 121.5974 cm^3
• 极化性: 42.760204 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: 4.24
• LOG S: -4.7
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5