2-methyl-5-(4-{[(thiolan-3-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 687151
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC2CCSC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNC1CSCC1
• InChI: InChI=1S/C15H24N4OS/c1-18-15(20)8-14(10-17-18)19-5-2-12(3-6-19)9-16-13-4-7-21-11-13/h8,10,12-13,16H,2-7,9,11H2,1H3
• InChIKey: HMTIKNOSSRLHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[(thiolan-3-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(thiolan-3-ylamino)methyl]piperidin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(tetrahydro-3-thienylamino)methyl]piperidin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8897843
• LogD (pH = 7.4): -2.4807231
• Log P: 0.34347838
• 摩尔折射率: 89.2679 cm^3
• 极化性: 33.592323 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4