2-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 832801
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-2-14-18-19-16(23-14)17-10-11-21-15(22)9-8-13(20-21)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,17,19)
• InChIKey: YLYCDISFYHJCSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.417698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.347343
• LogD (pH = 7.4): 1.3473083
• Log P: 1.347348
• 摩尔折射率: 89.3494 cm^3
• 极化性: 31.806746 Å^3
• 极化表面积: 83.62 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: 1
• Log P: 0.96
• LOG S: -3.01
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6