2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 414632
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1n(ncc1)Cc1sccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H18N6O2S/c1-20(2)12-8-16(24)22(18-9-12)11-15(23)19-14-5-6-17-21(14)10-13-4-3-7-25-13/h3-9H,10-11H2,1-2H3,(H,19,23)
• InChIKey: SCTKLZHTADYBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.540056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6690475
• LogD (pH = 7.4): 0.6690849
• Log P: 0.66911715
• 摩尔折射率: 108.5729 cm^3
• 极化性: 35.259068 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.99
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6