4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 457408
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(nc(c(c1)CN1CCN(C=O)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-16-12-19(17(2)29-16)22-18(13-25-8-5-9-26(15-28)11-10-25)14-27(24-22)21-7-4-3-6-20(21)23/h3-4,6-7,12,14-15H,5,8-11,13H2,1-2H3
• InChIKey: SCVWXHJRJIUDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2967792
• LogD (pH = 7.4): 3.9525366
• Log P: 4.3336773
• 摩尔折射率: 115.8576 cm^3
• 极化性: 45.083603 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: 3.66
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4