2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 488501
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C19H21N5OS/c1-14-4-2-3-5-17(14)19-21-12-16(26-19)13-24-18(25)10-15(11-22-24)23-8-6-20-7-9-23/h2-5,10-12,20H,6-9,13H2,1H3
• InChIKey: BWSLZIDGSYXQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-{[2-(2-methylphenyl)-1,3-thiazol-5-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): -0.90509486
• LogD (pH = 7.4): 0.5857211
• Log P: 2.120295
• 摩尔折射率: 115.0551 cm^3
• 极化性: 39.614983 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: 1.16
• LOG S: -2.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4