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

• ChemBase编号: 740503
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c1-3-26-13(2)8-9-15(21(26)28)20(27)25-11-10-18-16(12-25)19(24-23-18)14-6-4-5-7-17(14)22/h4-9H,3,10-12H2,1-2H3,(H,23,24)
• InChIKey: FJFNMIAWBHPOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9626606
• LogD (pH = 7.4): 1.9626932
• Log P: 1.9626942
• 摩尔折射率: 107.7777 cm^3
• 极化性: 40.315575 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3