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

• ChemBase编号: 491274
• 分子式: C22H27F3N4O4
• 平均质量: 468.4693896
• 单一同位素质量: 468.19844002
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H27F3N4O4/c1-4-28-10-17(9-26-28)21(31)27-11-19(12-29(15(2)3)20(30)13-27)32-14-16-5-7-18(8-6-16)33-22(23,24)25/h5-10,15,19H,4,11-14H2,1-3H3
• InChIKey: KXQDKJGCRXYGCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.407576
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9445205
• LogD (pH = 7.4): 2.944533
• Log P: 2.9445333
• 摩尔折射率: 121.877 cm^3
• 极化性: 42.832226 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.95
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5