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

• ChemBase编号: 524147
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N(C(CC)C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C)C
• InChI: InChI=1S/C17H23N3O3/c1-5-12(2)20(3)17(21)14-10-13(18-19-14)11-23-16-9-7-6-8-15(16)22-4/h6-10,12H,5,11H2,1-4H3,(H,18,19)
• InChIKey: SIBPUEXTJSHDTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5862973
• LogD (pH = 7.4): 2.5854342
• Log P: 2.5863097
• 摩尔折射率: 89.3531 cm^3
• 极化性: 33.82463 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