3-cyclopropyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 329893
• 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)CCC1CC1)C
• Canonical SMILES: CN(C(=O)CCC1CC1)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O/c1-21(16(22)9-4-12-2-3-12)11-14-10-19-20-17(14)13-5-7-15(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)
• InChIKey: VNLIKDBDMXLTHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5685134
• LogD (pH = 7.4): 2.5685868
• Log P: 2.5686157
• 摩尔折射率: 84.3647 cm^3
• 极化性: 32.930637 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: 2.55
• LOG S: -3.58
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6