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

• ChemBase编号: 827785
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(scc1CN(C(=O)CCc1n[nH]c(=O)cc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H18N4O2S/c1-22(17(24)10-8-14-7-9-16(23)21-20-14)11-15-12-25-18(19-15)13-5-3-2-4-6-13/h2-7,9,12H,8,10-11H2,1H3,(H,21,23)
• InChIKey: SHFHWZKGBVAAHK-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-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[(2-phenyl-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): 1.6577709
• LogD (pH = 7.4): 1.6575778
• Log P: 1.6578827
• 摩尔折射率: 107.3467 cm^3
• 极化性: 37.133377 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: 1.37
• LOG S: -2.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6