N-(1-hydroxy-2-methylpropan-2-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 760660
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(C)C
• InChI: InChI=1S/C16H21N3O4/c1-16(2,10-20)17-15(21)12-8-11(18-19-12)9-23-14-7-5-4-6-13(14)22-3/h4-8,20H,9-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: LMKWCXAVFHYABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104351
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0736712
• LogD (pH = 7.4): 1.0654923
• Log P: 1.0737779
• 摩尔折射率: 86.1143 cm^3
• 极化性: 32.636288 Å^3
• 极化表面积: 96.47 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: 0.03
• LOG S: -2.87
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7