3-(2-fluorophenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 864584
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-3-13(16-8-9-19-23(16)2)20-17(24)15-10-14(21-22-15)11-6-4-5-7-12(11)18/h4-10,13H,3H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RRGYOSJRXPZXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0673685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4587324
• LogD (pH = 7.4): 2.4499412
• Log P: 2.4589567
• 摩尔折射率: 100.9149 cm^3
• 极化性: 34.2758 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5