1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane

• ChemBase编号: 518547
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H27FN4/c1-18-4-10-22(11-5-18)28-17-20(16-27-13-3-12-26(2)14-15-27)23(25-28)19-6-8-21(24)9-7-19/h4-11,17H,3,12-16H2,1-2H3
• InChIKey: RIDMSAPQYLQIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1254063
• LogD (pH = 7.4): 2.6837025
• Log P: 4.5967393
• 摩尔折射率: 113.8997 cm^3
• 极化性: 45.03525 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.71
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4