(3E)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylhex-3-enamide

• ChemBase编号: 739800
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)C/C=C/CC)C
• Canonical SMILES: CC/C=C/CC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN3O/c1-3-4-5-6-16(22)21(2)12-14-11-19-20-17(14)13-7-9-15(18)10-8-13/h4-5,7-11H,3,6,12H2,1-2H3,(H,19,20)/b5-4+
• InChIKey: HKJRVTLQYICBJR-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8278673
• LogD (pH = 7.4): 2.8279407
• Log P: 2.8279696
• 摩尔折射率: 87.3359 cm^3
• 极化性: 33.41877 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6