2-methyl-5-(4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 316357
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ccc(c3nnsc3)cc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C18H20N6OS/c1-22-18(25)10-16(11-19-22)24-8-6-23(7-9-24)12-14-2-4-15(5-3-14)17-13-26-21-20-17/h2-5,10-11,13H,6-9,12H2,1H3
• InChIKey: JLGGJQUMUBQAEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7058579
• LogD (pH = 7.4): 1.0618697
• Log P: 1.7957324
• 摩尔折射率: 104.2767 cm^3
• 极化性: 39.516685 Å^3
• 极化表面积: 64.93 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4