2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-methylpropanamide

• ChemBase编号: 533240
• 分子式: C16H19ClN4O4
• 平均质量: 366.79946
• 单一同位素质量: 366.10948279
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C16H19ClN4O4/c1-9(15(22)18-2)19-16(23)13-6-10(20-21-13)8-25-14-5-4-11(24-3)7-12(14)17/h4-7,9H,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: WIAPZNNDSJSPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-methylpropanamide
• IUPAC传统名: 2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-methylpropanamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[1-methyl-2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1341463
• LogD (pH = 7.4): 1.1258943
• Log P: 1.1342539
• 摩尔折射率: 92.8672 cm^3
• 极化性: 35.198162 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: 0.28
• LOG S: -3.42
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7