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

• ChemBase编号: 452397
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1=C(C(=O)N(Cc2ncccc2C)C)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C14H18N4O2/c1-10-5-4-8-15-12(10)9-17(2)14(20)11-6-7-13(19)18(3)16-11/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: UEQAIGIKPYOZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N,1-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4460316
• LogD (pH = 7.4): 0.5023035
• Log P: 0.5030741
• 摩尔折射率: 74.6493 cm^3
• 极化性: 28.365963 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.4
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3