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

• ChemBase编号: 465455
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C13H16N4O2S/c1-10-12(20-9-14-10)8-17-13(18)6-11(7-15-17)16-2-4-19-5-3-16/h6-7,9H,2-5,8H2,1H3
• InChIKey: UDLBWYSSKCMCTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.030673224
• LogD (pH = 7.4): 0.030898573
• Log P: 0.030901449
• 摩尔折射率: 77.8229 cm^3
• 极化性: 28.582558 Å^3
• 极化表面积: 58.03 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3