5-(piperidin-1-yl)-2-(1,3-thiazol-5-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 853253
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1scnc1
• Canonical SMILES: O=c1cc(cnn1Cc1cncs1)N1CCCCC1
• InChI: InChI=1S/C13H16N4OS/c18-13-6-11(16-4-2-1-3-5-16)7-15-17(13)9-12-8-14-10-19-12/h6-8,10H,1-5,9H2
• InChIKey: RPDJVJFRAFTDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)-2-(1,3-thiazol-5-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(piperidin-1-yl)-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
• 别名: 5-piperidin-1-yl-2-(1,3-thiazol-5-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9683294
• LogD (pH = 7.4): 0.968397
• Log P: 0.96839786
• 摩尔折射率: 76.2989 cm^3
• 极化性: 27.930513 Å^3
• 极化表面积: 48.8 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: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3