2-methyl-5-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 427143
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2n(c3nccs3)ccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C17H20N6OS/c1-20-16(24)11-15(12-19-20)22-8-6-21(7-9-22)13-14-3-2-5-23(14)17-18-4-10-25-17/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: VTTWCEVBSMFCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37368616
• LogD (pH = 7.4): 1.1565064
• Log P: 1.3984816
• 摩尔折射率: 109.5261 cm^3
• 极化性: 36.755157 Å^3
• 极化表面积: 56.97 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: 0.53
• LOG S: -2.25
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4