3,5-difluoro-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 727171
• 分子式: C17H14F2N4O
• 平均质量: 328.3160664
• 单一同位素质量: 328.11356753
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H14F2N4O/c1-22(17(24)16-15(19)9-13(18)10-20-16)11-12-4-2-5-14(8-12)23-7-3-6-21-23/h2-10H,11H2,1H3
• InChIKey: CALMOXHQPPNUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5350544
• LogD (pH = 7.4): 2.535111
• Log P: 2.5351117
• 摩尔折射率: 85.808 cm^3
• 极化性: 31.99143 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4