(3S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)azepan-2-one

• ChemBase编号: 489350
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: n1(nc(c(c1)CN[C@@H]1C(=O)NCCCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H24F2N4O/c1-15-6-2-3-7-18(15)22-16(13-27-20-8-4-5-11-26-23(20)30)14-29(28-22)21-10-9-17(24)12-19(21)25/h2-3,6-7,9-10,12,14,20,27H,4-5,8,11,13H2,1H3,(H,26,30)/t20-/m0/s1
• InChIKey: AWLCEOOMJRSTJL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)azepan-2-one
• IUPAC传统名: (3S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}amino)azepan-2-one
• 别名: (3S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-azepanone

理论计算性质

JChem

• Acid pKa: 13.5907545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6852566
• LogD (pH = 7.4): 3.3890724
• Log P: 4.4063535
• 摩尔折射率: 112.5967 cm^3
• 极化性: 44.313778 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -3.56
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5