2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 749336
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)Nc1sc(nn1)CC
• Canonical SMILES: CCc1nnc(s1)NC(=O)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2S/c1-3-16-21-22-18(27-16)20-15(25)12-24-17(26)9-14(10-19-24)23(2)11-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3,(H,20,22,25)
• InChIKey: XKJGLDDOWIZFQX-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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.245673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5219727
• LogD (pH = 7.4): 1.5213908
• Log P: 1.5219814
• 摩尔折射率: 107.3984 cm^3
• 极化性: 38.539833 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7