1-ethyl-5-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 685496
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2n(Cc3cn(nc3)c3c(OC)cccc3)ccn2)ncnn1CC
• Canonical SMILES: COc1ccccc1n1ncc(c1)Cn1ccnc1c1ncnn1CC
• InChI: InChI=1S/C18H19N7O/c1-3-24-18(20-13-22-24)17-19-8-9-23(17)11-14-10-21-25(12-14)15-6-4-5-7-16(15)26-2/h4-10,12-13H,3,11H2,1-2H3
• InChIKey: PFFHUOGXXRJFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}imidazol-2-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1900802
• LogD (pH = 7.4): 2.2309835
• Log P: 2.2315357
• 摩尔折射率: 131.2401 cm^3
• 极化性: 37.22716 Å^3
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.97
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 6