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

• ChemBase编号: 664885
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1=C(CCC(=O)N1CCn1nnc(c1)C1COCC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCn1nnc(c1)C1COCC1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c24-18-7-6-16(14-4-2-1-3-5-14)20-23(18)10-9-22-12-17(19-21-22)15-8-11-25-13-15/h1-5,12,15H,6-11,13H2
• InChIKey: NCDROWCBSGEQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3383825
• LogD (pH = 7.4): 1.3384095
• Log P: 1.3384099
• 摩尔折射率: 104.4667 cm^3
• 极化性: 35.370712 Å^3
• 极化表面积: 72.61 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: -0.78
• LOG S: -2.32
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5