N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 461241
• 分子式: C16H12F2N4O3
• 平均质量: 346.2882864
• 单一同位素质量: 346.0877467
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H12F2N4O3/c17-11-4-3-10(6-12(11)18)25-16-9(2-1-5-19-16)8-20-15(24)13-7-14(23)22-21-13/h1-7H,8H2,(H,20,24)(H2,21,22,23)
• InChIKey: OLFCMMGYKVOHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.962512
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.55736566
• LogD (pH = 7.4): -0.07582009
• Log P: 1.1244798
• 摩尔折射率: 95.1086 cm^3
• 极化性: 31.081848 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.52
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5