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

• ChemBase编号: 831626
• 分子式: C20H23F3N4O4
• 平均质量: 440.4162296
• 单一同位素质量: 440.1671399
• SMILES: N1(C(=O)c2c[nH]nc2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(c1cn[nH]c1)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C20H23F3N4O4/c1-13(2)27-10-17(9-26(11-18(27)28)19(29)15-7-24-25-8-15)30-12-14-3-5-16(6-4-14)31-20(21,22)23/h3-8,13,17H,9-12H2,1-2H3,(H,24,25)
• InChIKey: PGWNJYUTIIWGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4640152
• LogD (pH = 7.4): 2.4628396
• Log P: 2.4640493
• 摩尔折射率: 101.9124 cm^3
• 极化性: 39.280193 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: 4.08
• LOG S: -3.26
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5