4-chloro-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 827663
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: c1(c(=O)n(ncc1N1CCN(c2oc(nn2)C)CC1)c1ccccc1)Cl
• Canonical SMILES: Cc1nnc(o1)N1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccccc1
• InChI: InChI=1S/C17H17ClN6O2/c1-12-20-21-17(26-12)23-9-7-22(8-10-23)14-11-19-24(16(25)15(14)18)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
• InChIKey: AAOSLOWMYQKIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-chloro-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-phenylpyridazin-3-one
• 别名: 4-chloro-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4480605
• LogD (pH = 7.4): 1.4480647
• Log P: 1.4480648
• 摩尔折射率: 100.5089 cm^3
• 极化性: 35.966347 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.99
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3