N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 517019
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)[nH]c(=O)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(=O)[nH]1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H18N4O3/c1-17-9-11(8-15-17)10-18(6-7-21-2)14(20)12-4-3-5-13(19)16-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,16,19)
• InChIKey: VSHUYPIELQZVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.567012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60985816
• LogD (pH = 7.4): -0.612355
• Log P: -0.6097444
• 摩尔折射率: 91.5257 cm^3
• 极化性: 29.259497 Å^3
• 极化表面积: 76.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.65
• 极化表面积: 80.22 Å^2