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

• ChemBase编号: 504833
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2c(n3nccc3)ccc(c2)OC)n(C(c2ncnn2C)C)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1nccn1C(c1ncnn1C)C)n1cccn1
• InChI: InChI=1S/C18H19N7O/c1-13(17-20-12-22-23(17)2)24-10-8-19-18(24)15-11-14(26-3)5-6-16(15)25-9-4-7-21-25/h4-13H,1-3H3
• InChIKey: PTJPSNOKGTWULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(1-{2-[5-methoxy-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-1-methyl-1,2,4-triazole
• 别名: 5-(1-{2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1-methyl-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): 1.7140621
• LogD (pH = 7.4): 2.1285543
• Log P: 2.1391137
• 摩尔折射率: 120.347 cm^3
• 极化性: 37.885 Å^3
• 极化表面积: 75.58 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 5