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

• ChemBase编号: 524581
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN1CCCN(CC1)C)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN4O/c1-26-11-4-12-27(14-13-26)16-19-17-28(21-7-9-22(29-2)10-8-21)25-23(19)18-5-3-6-20(24)15-18/h3,5-10,15,17H,4,11-14,16H2,1-2H3
• InChIKey: SWHXXPGGNPVFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• 别名: 1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-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): 0.46508446
• LogD (pH = 7.4): 2.025234
• Log P: 3.9256468
• 摩尔折射率: 115.3217 cm^3
• 极化性: 45.759705 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 3.41
• LOG S: -3.98
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5