N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 768455
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n1c(scc1CN(C(=O)CCc1n[nH]c(=O)cc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H16N4O2S2/c1-20(15(22)7-5-11-4-6-14(21)19-18-11)9-12-10-24-16(17-12)13-3-2-8-23-13/h2-4,6,8,10H,5,7,9H2,1H3,(H,19,21)
• InChIKey: MUSMRMJLBSVFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4350007
• LogD (pH = 7.4): 1.4347268
• Log P: 1.4350307
• 摩尔折射率: 104.2366 cm^3
• 极化性: 35.85692 Å^3
• 极化表面积: 74.66 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: 0.98
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6