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

• ChemBase编号: 679579
• 分子式: C24H25F3N4O2
• 平均质量: 458.4761096
• 单一同位素质量: 458.19296072
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(=O)N(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O2/c1-33-20-8-6-17(7-9-20)23-19(14-28-29-23)15-30-11-10-22(32)31(13-12-30)16-18-4-2-3-5-21(18)24(25,26)27/h2-9,14H,10-13,15-16H2,1H3,(H,28,29)
• InChIKey: AQIIEIQMIANZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.527588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2406472
• LogD (pH = 7.4): 3.0148227
• Log P: 3.8804333
• 摩尔折射率: 120.5324 cm^3
• 极化性: 46.03055 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -2.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5