2-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide

• ChemBase编号: 832676
• 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)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H17FN4O3/c1-17-14(21)8-20(2)15(22)13-7-11(18-19-13)9-23-12-5-3-4-10(16)6-12/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: FHTWTIDPCYEWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide
• IUPAC传统名: 2-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48548183
• LogD (pH = 7.4): 0.48460597
• Log P: 0.48549423
• 摩尔折射率: 82.2184 cm^3
• 极化性: 30.449762 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -1.12
• LOG S: -1.89
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6