N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 328440
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1ccccc1OC)(C)C
• InChI: InChI=1S/C17H23N3O4/c1-17(2,11-21)10-18-16(22)13-8-12(19-20-13)9-24-15-7-5-4-6-14(15)23-3/h4-8,21H,9-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: XUQKQYHFLACWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113712
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4081566
• LogD (pH = 7.4): 1.4001504
• Log P: 1.4082611
• 摩尔折射率: 90.682 cm^3
• 极化性: 34.469635 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.04
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8