2-(5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile

• ChemBase编号: 560482
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1(c(c2oc(cc2)c2c(C#N)cccc2)ncc1)C(c1n(cnn1)C)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nccn1C(c1nncn1C)C
• InChI: InChI=1S/C19H16N6O/c1-13(18-23-22-12-24(18)2)25-10-9-21-19(25)17-8-7-16(26-17)15-6-4-3-5-14(15)11-20/h3-10,12-13H,1-2H3
• InChIKey: IOFUZCAFMPNNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}furan-2-yl)benzonitrile
• 别名: 2-(5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0201428
• LogD (pH = 7.4): 2.09686
• Log P: 2.0979495
• 摩尔折射率: 108.6385 cm^3
• 极化性: 37.96727 Å^3
• 极化表面积: 85.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 85.46 Å^2
• 可自由旋转的化学键: 4