N-methyl-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 360143
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1=C(CCC(=O)N(Cc2cc3c(nccc3)cc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H20N4O2/c1-22(18(24)9-6-15-5-8-17(23)21-20-15)12-13-4-7-16-14(11-13)3-2-10-19-16/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,21,23)
• InChIKey: QEKCFFNTJQSVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-(quinolin-6-ylmethyl)propanamide
• 别名: N-methyl-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-N-(6-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8886829
• LogD (pH = 7.4): 0.924608
• Log P: 0.92510045
• 摩尔折射率: 90.4102 cm^3
• 极化性: 35.925327 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.03
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5