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

• ChemBase编号: 859471
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(CO)C
• InChI: InChI=1S/C16H21N3O5/c1-16(9-20,10-21)17-15(22)12-7-11(18-19-12)8-24-14-6-4-3-5-13(14)23-2/h3-7,20-21H,8-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: OHWSRTHACVIRMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101629
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.026760628
• LogD (pH = 7.4): 0.01853073
• Log P: 0.026867917
• 摩尔折射率: 87.658 cm^3
• 极化性: 33.2969 Å^3
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.37
• LOG S: -2.64
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8