3-(2-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 359215
• 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(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-3-13(16-19-9-10(2)20-16)21-17(24)15-8-14(22-23-15)11-6-4-5-7-12(11)18/h4-9,13H,3H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: NBDOESFONZVFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.066295
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7689979
• LogD (pH = 7.4): 2.323917
• Log P: 2.3493512
• 摩尔折射率: 89.0824 cm^3
• 极化性: 34.28748 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.73
• LOG S: -3.06
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5