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

• ChemBase编号: 761503
• 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)NC)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H17FN4O3/c1-9(14(21)17-2)18-15(22)13-7-11(19-20-13)8-23-12-5-3-4-10(16)6-12/h3-7,9H,8H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: XRLFAJKTMNZQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100479
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83047485
• LogD (pH = 7.4): 0.8222233
• Log P: 0.8305824
• 摩尔折射率: 81.8156 cm^3
• 极化性: 30.449802 Å^3
• 极化表面积: 96.11 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: -0.36
• LOG S: -2.54
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6