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

• ChemBase编号: 633516
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H19N5O2S/c1-18(2)11-8-13(21)20(17-9-11)10-14(22)19-6-3-4-12(19)15-16-5-7-23-15/h5,7-9,12H,3-4,6,10H2,1-2H3
• InChIKey: RUVJBFCQACRVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51423
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20525973
• LogD (pH = 7.4): -0.20509674
• Log P: -0.20509465
• 摩尔折射率: 88.6863 cm^3
• 极化性: 32.869225 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: -1.93
• LOG S: -1.3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4