(2E)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(pyridin-4-yl)prop-2-enamide

• ChemBase编号: 690688
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1ccncc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)/C=C/c1ccncc1
• InChI: InChI=1S/C20H19FN4O/c1-14(24-20(26)7-6-16-8-10-22-11-9-16)19-13-23-25(15(19)2)18-5-3-4-17(21)12-18/h3-14H,1-2H3,(H,24,26)/b7-6+
• InChIKey: XXITVLSELRREKO-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(pyridin-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(pyridin-4-yl)prop-2-enamide
• 别名: (2E)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(4-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.540707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7739627
• LogD (pH = 7.4): 2.9022896
• Log P: 2.904277
• 摩尔折射率: 100.3811 cm^3
• 极化性: 37.75611 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.0
• LOG S: -6.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5