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

• ChemBase编号: 488940
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: O=c1cc(cnn1Cc1csc(n1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C18H19N5OS/c24-17-10-16(22-8-6-19-7-9-22)11-20-23(17)12-15-13-25-18(21-15)14-4-2-1-3-5-14/h1-5,10-11,13,19H,6-9,12H2
• InChIKey: OXIUVJLDTJXHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4702413
• LogD (pH = 7.4): 0.021322595
• Log P: 1.555906
• 摩尔折射率: 109.7076 cm^3
• 极化性: 37.849773 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 0.96
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4