2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 774048
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H23N5O2S/c24-16-11-14(21-7-3-4-8-21)12-20-23(16)13-17(25)22-9-2-1-5-15(22)18-19-6-10-26-18/h6,10-12,15H,1-5,7-9,13H2
• InChIKey: SHSMOANHSDLEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.514249
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6451064
• LogD (pH = 7.4): 0.6452694
• Log P: 0.6452715
• 摩尔折射率: 100.8283 cm^3
• 极化性: 37.645184 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 1.07
• LOG S: -2.84
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4