(1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 828658
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1Nc1cc(nc3n1ncc3)c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C21H17FN4O/c22-15-7-5-13(6-8-15)17-12-20(26-19(24-17)9-10-23-26)25-21-16-4-2-1-3-14(16)11-18(21)27/h1-10,12,18,21,25,27H,11H2/t18-,21-/m1/s1
• InChIKey: ZGOHBUFGDVOAIO-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2R)-1-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-indanol

理论计算性质

JChem

• Acid pKa: 14.3592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5845745
• LogD (pH = 7.4): 3.5846126
• Log P: 3.584613
• 摩尔折射率: 111.7562 cm^3
• 极化性: 39.044464 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.57
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3