N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 491620
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)c1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O2/c1-22-12-4-2-10(3-5-12)13-11(9-19-20-13)8-18-15(21)14-16-6-7-17-14/h2-7,9H,8H2,1H3,(H,16,17)(H,18,21)(H,19,20)
• InChIKey: OZPOXRKPQYUNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.86038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2081602
• LogD (pH = 7.4): 1.2092193
• Log P: 1.2106986
• 摩尔折射率: 81.9925 cm^3
• 极化性: 31.688772 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.19
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5