N-ethyl-3,5-difluoro-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 546160
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)ncc(cc1F)F
• Canonical SMILES: CCN(C(=O)c1ncc(cc1F)F)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H18F2N4O/c1-3-24(18(25)17-13(20)9-12(19)10-21-17)7-6-16-22-14-5-4-11(2)8-15(14)23-16/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,23)
• InChIKey: JMOXHUYXSTXSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5-difluoro-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-3,5-difluoro-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-2-carboxamide
• 别名: N-ethyl-3,5-difluoro-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4759524
• LogD (pH = 7.4): 2.9057941
• Log P: 2.9159598
• 摩尔折射率: 90.173 cm^3
• 极化性: 34.649647 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5