ethyl[(2-fluorophenyl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 578071
• 分子式: C22H21FN4
• 平均质量: 360.4273432
• 单一同位素质量: 360.17502491
• SMILES: c12c(cnn1cc(cn2)CN(Cc1c(F)cccc1)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1ccccc1F)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H21FN4/c1-2-26(16-19-10-6-7-11-21(19)23)14-17-12-24-22-20(13-25-27(22)15-17)18-8-4-3-5-9-18/h3-13,15H,2,14,16H2,1H3
• InChIKey: HCWTYHBXJYNMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(2-fluorophenyl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: ethyl[(2-fluorophenyl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-(2-fluorobenzyl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9256759
• LogD (pH = 7.4): 4.310755
• Log P: 4.4655776
• 摩尔折射率: 117.0301 cm^3
• 极化性: 41.49528 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.83
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 6