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

• ChemBase编号: 318423
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-24-17-9-5-6-10-18(17)25-13-15-11-16(22-21-15)19(23)20-12-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BSCKNQGIXLOTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7910957
• LogD (pH = 7.4): 2.782996
• Log P: 2.7912014
• 摩尔折射率: 95.3776 cm^3
• 极化性: 36.04192 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: 1.91
• LOG S: -3.29
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7