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

• ChemBase编号: 819224
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C16H20N4O4/c1-10(15(21)17-2)18-16(22)12-8-11(19-20-12)9-24-14-7-5-4-6-13(14)23-3/h4-8,10H,9H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: DVOLMLVCMUZZKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.53010166
• LogD (pH = 7.4): 0.5218493
• Log P: 0.5302092
• 摩尔折射率: 88.0624 cm^3
• 极化性: 33.249706 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.39
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7