5-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 764624
• 分子式: C19H19FN6S
• 平均质量: 382.4577632
• 单一同位素质量: 382.13759386
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCCSCc2[nH]cnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C19H19FN6S/c1-13-17(23-12-22-13)11-27-9-8-21-19-10-16(14-4-2-3-5-15(14)20)25-18-6-7-24-26(18)19/h2-7,10,12,21H,8-9,11H2,1H3,(H,22,23)
• InChIKey: JPDDMHYERIOKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8020657
• LogD (pH = 7.4): 2.5314863
• Log P: 2.5808775
• 摩尔折射率: 117.5668 cm^3
• 极化性: 40.888187 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.9
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7