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

• ChemBase编号: 754185
• 分子式: C18H15F2N5O2
• 平均质量: 371.3408064
• 单一同位素质量: 371.11938119
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1nn(c(=O)cc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H15F2N5O2/c1-24-16(26)5-4-14(23-24)18(27)25-7-6-13-15(9-25)22-17(21-13)11-3-2-10(19)8-12(11)20/h2-5,8H,6-7,9H2,1H3,(H,21,22)
• InChIKey: SNVBNCKZZYCWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1372813
• LogD (pH = 7.4): 1.2538433
• Log P: 1.2556194
• 摩尔折射率: 104.6217 cm^3
• 极化性: 34.8796 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: -0.4
• LOG S: -2.88
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2