1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 439739
• 分子式: C20H23F3N4O2
• 平均质量: 408.4174296
• 单一同位素质量: 408.17731066
• SMILES: N1(C(=O)CCN(C(=O)CCn2nc(cc2)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCN(C(=O)CC1)Cc1cccc(c1)C(F)(F)F)CCn1ccc(n1)C
• InChI: InChI=1S/C20H23F3N4O2/c1-15-5-9-27(24-15)10-7-18(28)25-8-6-19(29)26(12-11-25)14-16-3-2-4-17(13-16)20(21,22)23/h2-5,9,13H,6-8,10-12,14H2,1H3
• InChIKey: LMXWVHQAXPOKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6730089
• LogD (pH = 7.4): 1.6740702
• Log P: 1.6740838
• 摩尔折射率: 112.9694 cm^3
• 极化性: 37.877666 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5