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

• ChemBase编号: 584311
• 分子式: C20H17F2N3O3
• 平均质量: 385.3640864
• 单一同位素质量: 385.12379786
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c(OC)ccc2)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O3/c1-28-17-4-2-3-12(19(17)26)20(27)25-8-7-16-13(10-25)18(24-23-16)11-5-6-14(21)15(22)9-11/h2-6,9,26H,7-8,10H2,1H3,(H,23,24)
• InChIKey: FLGKJTKDETWSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-methoxyphenol
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-methoxyphenol
• 别名: 2-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.712395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.537977
• LogD (pH = 7.4): 3.5178397
• Log P: 3.5383265
• 摩尔折射率: 100.1684 cm^3
• 极化性: 37.798847 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3