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

• ChemBase编号: 326047
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-23(13-15-8-4-3-5-9-15)20(24)17-12-16(21-22-17)14-26-19-11-7-6-10-18(19)25-2/h3-12H,13-14H2,1-2H3,(H,21,22)
• InChIKey: MIALHWRDXREFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0148652
• LogD (pH = 7.4): 3.0139985
• Log P: 3.0148773
• 摩尔折射率: 100.2743 cm^3
• 极化性: 37.881752 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: 1.5
• LOG S: -3.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7