5,6-dimethyl-2-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 441069
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-5-4-6-18(11-14)26-17-7-9-22(10-8-17)20(25)13-23-19(24)12-15(2)16(3)21-23/h4-6,11-12,17H,7-10,13H2,1-3H3
• InChIKey: GTKQUQSCYCAZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 5,6-dimethyl-2-(2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.614823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.184687
• LogD (pH = 7.4): 2.184687
• Log P: 2.184687
• 摩尔折射率: 106.8109 cm^3
• 极化性: 40.52292 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4