3-chloro-5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 829904
• 分子式: C18H14ClFN4O2
• 平均质量: 372.7807632
• 单一同位素质量: 372.07893161
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(c(=O)[nH]c2)Cl)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C18H14ClFN4O2/c19-13-7-10(8-21-17(13)25)18(26)24-6-5-15-12(9-24)16(23-22-15)11-3-1-2-4-14(11)20/h1-4,7-8H,5-6,9H2,(H,21,25)(H,22,23)
• InChIKey: BQAJSTSURCTYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6886303
• LogD (pH = 7.4): 1.6832483
• Log P: 1.6887338
• 摩尔折射率: 97.0295 cm^3
• 极化性: 36.67935 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.88
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2