5-(2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 318577
• 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)N(CC(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)10-20(3)17(21)14-9-13(18-19-14)11-23-16-8-6-5-7-15(16)22-4/h5-9,12H,10-11H2,1-4H3,(H,18,19)
• InChIKey: CPOKYNWVEBJJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5346951
• LogD (pH = 7.4): 2.5338397
• Log P: 2.5347075
• 摩尔折射率: 89.4059 cm^3
• 极化性: 33.824635 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 1.14
• LOG S: -2.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7