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

• ChemBase编号: 863204
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCC(C)(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C17H23N3O3/c1-17(2,3)11-18-16(21)13-9-12(19-20-13)10-23-15-8-6-5-7-14(15)22-4/h5-9H,10-11H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: WPMPITGEKVQFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.688928
• LogD (pH = 7.4): 2.6809232
• Log P: 2.6890323
• 摩尔折射率: 88.9073 cm^3
• 极化性: 33.824677 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.86
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7