5-(4-fluorophenyl)-7-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 404013
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CCn3c(C2)cc(n3)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H17FN6/c1-13-10-16-12-24(8-9-25(16)23-13)19-11-17(14-2-4-15(20)5-3-14)22-18-6-7-21-26(18)19/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: UDFZTCMNIOMBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-7-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-7-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 5-(4-fluorophenyl)-7-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0574644
• LogD (pH = 7.4): 3.0582545
• Log P: 3.0582647
• 摩尔折射率: 118.4521 cm^3
• 极化性: 36.995914 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.51
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2