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

• ChemBase编号: 848511
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1n(ccc1c1cc(c2n(ccn2)C)ccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ccc(n1)c1cccc(c1)c1nccn1C
• InChI: InChI=1S/C21H20N4O/c1-24-13-11-22-21(24)17-8-5-7-16(14-17)19-10-12-25(23-19)15-18-6-3-4-9-20(18)26-2/h3-14H,15H2,1-2H3
• InChIKey: NGHNNTMNYCHBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-yl}phenyl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(3-{1-[(2-methoxyphenyl)methyl]pyrazol-3-yl}phenyl)-1-methylimidazole
• 别名: 1-(2-methoxybenzyl)-3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5309517
• LogD (pH = 7.4): 4.1091657
• Log P: 4.1309595
• 摩尔折射率: 123.7545 cm^3
• 极化性: 40.85965 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.12
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5