(5-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 735917
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(c2c(ccc(c2)OC)F)oc1C
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCc2c(C1)c(CO)nn2C)C)F
• InChI: InChI=1S/C20H23FN4O3/c1-12-17(22-20(28-12)14-8-13(27-3)4-5-16(14)21)10-25-7-6-19-15(9-25)18(11-26)23-24(19)2/h4-5,8,26H,6-7,9-11H2,1-3H3
• InChIKey: GSXIBYUXLKDMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (5-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5622258
• LogD (pH = 7.4): 1.3181285
• Log P: 1.3450116
• 摩尔折射率: 124.826 cm^3
• 极化性: 39.270668 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.78
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5