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

• ChemBase编号: 694858
• 分子式: C23H29F3N4O4
• 平均质量: 482.4959696
• 单一同位素质量: 482.21409009
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H29F3N4O4/c1-5-17-10-20(28(4)27-17)22(32)29-11-19(12-30(15(2)3)21(31)13-29)33-14-16-6-8-18(9-7-16)34-23(24,25)26/h6-10,15,19H,5,11-14H2,1-4H3
• InChIKey: NEYDCXVFRWGPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 4-[(3-ethyl-1-methyl-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): 3.33954
• LogD (pH = 7.4): 3.3396313
• Log P: 3.3396325
• 摩尔折射率: 126.2243 cm^3
• 极化性: 44.575603 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: 4.62
• LOG S: -5.15
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5