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

• ChemBase编号: 542532
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CN1CCCN(CC1)C(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27FN4O/c1-18-4-10-23(11-5-18)29-17-21(24(26-29)20-6-8-22(25)9-7-20)16-27-12-3-13-28(15-14-27)19(2)30/h4-11,17H,3,12-16H2,1-2H3
• InChIKey: PBZIUKWDPCMXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]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): 1.4504057
• LogD (pH = 7.4): 3.200958
• Log P: 3.8236337
• 摩尔折射率: 118.1709 cm^3
• 极化性: 46.515842 Å^3
• 极化表面积: 41.37 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: 3.73
• LOG S: -4.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4