1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 709969
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: CCc1cc(N2CCC(CC2)(O)c2ccc(cc2)F)n2c(n1)ccn2
• InChI: InChI=1S/C19H21FN4O/c1-2-16-13-18(24-17(22-16)7-10-21-24)23-11-8-19(25,9-12-23)14-3-5-15(20)6-4-14/h3-7,10,13,25H,2,8-9,11-12H2,1H3
• InChIKey: RQGLABCGHLUXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7911701
• LogD (pH = 7.4): 2.7912161
• Log P: 2.7912169
• 摩尔折射率: 105.1168 cm^3
• 极化性: 35.48142 Å^3
• 极化表面积: 53.66 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: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3