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

• ChemBase编号: 696787
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C15H18N4O4/c1-16-14(20)8-17-15(21)13-6-10(18-19-13)9-23-12-5-3-4-11(7-12)22-2/h3-7H,8-9H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: MZWZKFWTRSORTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.038661737
• LogD (pH = 7.4): -0.046845846
• Log P: -0.038555037
• 摩尔折射率: 83.5685 cm^3
• 极化性: 31.418839 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: -1.02
• LOG S: -1.96
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7