5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 512563
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(no2)C(C)C)C1)c1c(F)cccc1F
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N4O2/c1-10(2)15-8-16(27-24-15)19(26)25-7-6-14-11(9-25)18(23-22-14)17-12(20)4-3-5-13(17)21/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,23)
• InChIKey: FSRSEHXWAFSHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-[3-(2,6-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-isopropyl-1,2-oxazole
• 别名: 3-(2,6-difluorophenyl)-5-[(3-isopropylisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.9156685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0089889
• LogD (pH = 7.4): 3.0089889
• Log P: 3.009002
• 摩尔折射率: 96.8367 cm^3
• 极化性: 36.15087 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3