3-{1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase编号: 736486
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: N1=C(CCC(=O)N1CCn1nnc(c1)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c22-14-16-5-4-8-18(13-16)20-15-26(25-23-20)11-12-27-21(28)10-9-19(24-27)17-6-2-1-3-7-17/h1-8,13,15H,9-12H2
• InChIKey: HGLHDQGJXQJHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-1,2,3-triazol-4-yl}benzonitrile
• 别名: 3-{1-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9638486
• LogD (pH = 7.4): 2.9638667
• Log P: 2.963867
• 摩尔折射率: 116.3653 cm^3
• 极化性: 40.88424 Å^3
• 极化表面积: 87.17 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: 1.34
• LOG S: -3.31
• 极化表面积: 87.17 Å^2
• 可自由旋转的化学键: 5