2-methoxy-3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 483466
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(Cc3n(cnn3)CCC)ccn2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1cc2ccccc2nc1OC
• InChI: InChI=1S/C19H20N6O/c1-3-9-25-13-21-23-17(25)12-24-10-8-20-18(24)15-11-14-6-4-5-7-16(14)22-19(15)26-2/h4-8,10-11,13H,3,9,12H2,1-2H3
• InChIKey: YXOCAYCMVWCIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 2-methoxy-3-{1-[(4-propyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl}quinoline
• 别名: 2-methoxy-3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2083032
• LogD (pH = 7.4): 2.5131161
• Log P: 2.5193872
• 摩尔折射率: 110.989 cm^3
• 极化性: 39.290634 Å^3
• 极化表面积: 70.65 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: 2.44
• LOG S: -3.82
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6