2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-2-methylpropanamide

• ChemBase编号: 651426
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(C(=O)N)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C15H17FN4O3/c1-15(2,14(17)22)18-13(21)12-7-10(19-20-12)8-23-11-5-3-4-9(16)6-11/h3-7H,8H2,1-2H3,(H2,17,22)(H,18,21)(H,19,20)
• InChIKey: GMCBOXHXUGCMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-2-methylpropanamide
• IUPAC传统名: 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-2-methylpropanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.096936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0395638
• LogD (pH = 7.4): 1.0312454
• Log P: 1.0396723
• 摩尔折射率: 81.6322 cm^3
• 极化性: 30.449799 Å^3
• 极化表面积: 110.1 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: 3
• Log P: 0.08
• LOG S: -2.91
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6