{5-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 440383
• 分子式: C19H19FN4O4
• 平均质量: 386.3769632
• 单一同位素质量: 386.13903333
• SMILES: c12c(n(nc1CO)C)CCN(C(=O)c1nc(oc1)COc1cc(F)ccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H19FN4O4/c1-23-17-5-6-24(8-14(17)15(9-25)22-23)19(26)16-10-28-18(21-16)11-27-13-4-2-3-12(20)7-13/h2-4,7,10,25H,5-6,8-9,11H2,1H3
• InChIKey: RHUAZAYXZUIBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: [5-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-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: 13.974773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57928145
• LogD (pH = 7.4): 0.5792934
• Log P: 0.57929367
• 摩尔折射率: 108.9936 cm^3
• 极化性: 36.492073 Å^3
• 极化表面积: 93.62 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: -1.44
• LOG S: -2.1
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 5