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

• ChemBase编号: 450077
• 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)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C16H20N4O4/c1-17-15(21)9-20(2)16(22)12-8-11(18-19-12)10-24-14-7-5-4-6-13(14)23-3/h4-8H,9-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: HWBHMTBUKDHVSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18510862
• LogD (pH = 7.4): 0.18423265
• Log P: 0.18512103
• 摩尔折射率: 88.4652 cm^3
• 极化性: 33.24967 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: -1.4
• LOG S: -1.74
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7