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

• ChemBase编号: 479803
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1occc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)/C=C/c1ccco1
• InChI: InChI=1S/C19H18FN3O2/c1-13(22-19(24)9-8-17-7-4-10-25-17)18-12-21-23(14(18)2)16-6-3-5-15(20)11-16/h3-13H,1-2H3,(H,22,24)/b9-8+
• InChIKey: YMMAAOSKZLPKOB-CMDGGOBGSA-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-(furan-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(furan-2-yl)prop-2-enamide
• 别名: (2E)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-furyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.353741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.182102
• LogD (pH = 7.4): 3.182195
• Log P: 3.1821964
• 摩尔折射率: 94.9289 cm^3
• 极化性: 35.533077 Å^3
• 极化表面积: 60.06 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: 3.67
• LOG S: -6.0
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5