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

• ChemBase编号: 724252
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C1(C(=O)NC(Cc2[nH]nc(c2)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H20FN3O/c1-11(9-13-10-12(2)20-21-13)19-16(22)17(7-8-17)14-5-3-4-6-15(14)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LNXLIWBGFKPDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.169097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3609421
• LogD (pH = 7.4): 2.3622506
• Log P: 2.3622673
• 摩尔折射率: 83.6274 cm^3
• 极化性: 31.524134 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5