6-phenyl-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 763175
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: N1=C(CCC(=O)N1CCn1cnnc1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCn1cnnc1)c1ccccc1
• InChI: InChI=1S/C14H15N5O/c20-14-7-6-13(12-4-2-1-3-5-12)17-19(14)9-8-18-10-15-16-11-18/h1-5,10-11H,6-9H2
• InChIKey: ZFBDMULLBBSESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1721722
• LogD (pH = 7.4): 0.17246157
• Log P: 0.17246526
• 摩尔折射率: 76.6868 cm^3
• 极化性: 28.112545 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.14
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4