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

• ChemBase编号: 665150
• 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)NCC(=O)N(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C16H20N4O4/c1-20(2)15(21)9-17-16(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,17,22)(H,18,19)
• InChIKey: DVAKWXXLAHBMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18501432
• LogD (pH = 7.4): 0.17682923
• Log P: 0.18512103
• 摩尔折射率: 88.4652 cm^3
• 极化性: 33.24971 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: -1.0
• LOG S: -2.08
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7