2-[4-(3-fluorophenyl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 571512
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1ncc(c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnn(c1)CC(=O)Nc1ccnn1Cc1ccc(o1)C
• InChI: InChI=1S/C20H18FN5O2/c1-14-5-6-18(28-14)12-26-19(7-8-22-26)24-20(27)13-25-11-16(10-23-25)15-3-2-4-17(21)9-15/h2-11H,12-13H2,1H3,(H,24,27)
• InChIKey: CFBXCKWSJYOFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6046376
• LogD (pH = 7.4): 2.604748
• Log P: 2.6047506
• 摩尔折射率: 124.9858 cm^3
• 极化性: 39.02361 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.75
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6