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

• ChemBase编号: 734651
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc(cc1)OC)F)c1noc(c1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCc2c(C1)c(n[nH]2)c1noc(c1)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-7-17(22-25-11)18-14-10-23(6-5-16(14)20-21-18)9-12-3-4-13(24-2)8-15(12)19/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: TWGMUKYHNPJRCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1941595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75054485
• LogD (pH = 7.4): 2.3430476
• Log P: 2.6425512
• 摩尔折射率: 93.8617 cm^3
• 极化性: 35.70171 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.15
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4