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

• ChemBase编号: 446212
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN1CCCN(CC1)C(=O)C)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O2/c1-18(30)28-12-4-11-27(13-14-28)16-20-17-29(22-7-9-23(31-2)10-8-22)26-24(20)19-5-3-6-21(25)15-19/h3,5-10,15,17H,4,11-14,16H2,1-2H3
• InChIKey: ZDHWMCROTWLCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8115398
• LogD (pH = 7.4): 2.55613
• Log P: 3.1525412
• 摩尔折射率: 119.5929 cm^3
• 极化性: 47.257057 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4