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

• ChemBase编号: 425324
• 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)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C16H19ClN4O4/c1-18-15(22)8-21(2)16(23)13-6-10(19-20-13)9-25-14-5-4-11(24-3)7-12(14)17/h4-7H,8-9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: NIQRCYXSUOISNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7891533
• LogD (pH = 7.4): 0.7882774
• Log P: 0.78916574
• 摩尔折射率: 93.27 cm^3
• 极化性: 35.198124 Å^3
• 极化表面积: 96.55 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: 2
• Log P: -0.48
• LOG S: -2.77
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7