3,5-difluoro-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 724762
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2ncc(cc2F)F)CC1)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H19F2N5O2/c1-23-15(25)7-13(10-22-23)24-4-2-11(3-5-24)8-21-17(26)16-14(19)6-12(18)9-20-16/h6-7,9-11H,2-5,8H2,1H3,(H,21,26)
• InChIKey: ILKSKUAUQBACCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.879999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40070677
• LogD (pH = 7.4): 0.40070647
• Log P: 0.40070778
• 摩尔折射率: 92.7698 cm^3
• 极化性: 33.433163 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4