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

• ChemBase编号: 523296
• 分子式: C18H15F2N5O2
• 平均质量: 371.3408064
• 单一同位素质量: 371.11938119
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nn(c(=O)cc2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15F2N5O2/c1-24-16(26)5-4-15(23-24)18(27)25-7-6-14-11(9-25)17(22-21-14)10-2-3-12(19)13(20)8-10/h2-5,8H,6-7,9H2,1H3,(H,21,22)
• InChIKey: XQELJZNHHZJTAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6050216
• LogD (pH = 7.4): 1.6051058
• Log P: 1.605107
• 摩尔折射率: 95.5391 cm^3
• 极化性: 35.508472 Å^3
• 极化表面积: 81.66 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: 0.67
• LOG S: -5.58
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2