1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 608401
• 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)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O2/c1-15-6-10-27(24-15)11-8-18(28)25-9-7-19(29)26(13-12-25)14-16-4-2-3-5-17(16)20(21,22)23/h2-6,10H,7-9,11-14H2,1H3
• InChIKey: RHFZNIJOHXCILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-[2-(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: 37.877674 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: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5