1-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-fluoro-3-methylphenyl)ethan-1-one

• ChemBase编号: 437789
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)Cc1cc(c(cc1)F)C)c1c(onc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21FN4O2/c1-11-8-14(4-5-16(11)21)9-18(26)25-7-6-17-15(10-25)20(23-22-17)19-12(2)24-27-13(19)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)
• InChIKey: OBQBHIYGEJOSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-fluoro-3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-fluoro-3-methylphenyl)ethanone
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-5-[(4-fluoro-3-methylphenyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.49421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3958867
• LogD (pH = 7.4): 2.395921
• Log P: 2.3959248
• 摩尔折射率: 101.7837 cm^3
• 极化性: 38.316196 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: 3.14
• LOG S: -4.57
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3