2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 510668
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(Cc1ccccc1)C)NCc1cccs1
• InChI: InChI=1S/C19H20N4O2S/c1-22(13-15-6-3-2-4-7-15)16-10-19(25)23(21-11-16)14-18(24)20-12-17-8-5-9-26-17/h2-11H,12-14H2,1H3,(H,20,24)
• InChIKey: BOBCXJPEUDCFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxopyridazin-1(6H)-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.912086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8588706
• LogD (pH = 7.4): 1.8588706
• Log P: 1.8588707
• 摩尔折射率: 103.4704 cm^3
• 极化性: 38.468582 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7