2-[(5-acetylthiophen-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 475058
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-15(24)19-10-17(14-26-19)13-23-20(25)11-18(12-21-23)22(2)9-8-16-6-4-3-5-7-16/h3-7,10-12,14H,8-9,13H2,1-2H3
• InChIKey: SBSLVFQWBJKXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-acetylthiophen-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-acetylthiophen-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(5-acetyl-3-thienyl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.911408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8104625
• LogD (pH = 7.4): 2.8104627
• Log P: 2.8104627
• 摩尔折射率: 105.8247 cm^3
• 极化性: 39.08324 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7