N-[1-(3-methylpyridin-2-yl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 863505
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1=C(C(=O)NC(c2ncccc2C)CC)CCC(=O)N1
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C14H18N4O2/c1-3-10(13-9(2)5-4-8-15-13)16-14(20)11-6-7-12(19)18-17-11/h4-5,8,10H,3,6-7H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: KYZIFHPJJUIUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(3-methylpyridin-2-yl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.600244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0998253
• LogD (pH = 7.4): 1.1463547
• Log P: 1.1470087
• 摩尔折射率: 73.8738 cm^3
• 极化性: 28.365652 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -0.66
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4