5-chloro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 435156
• 分子式: C13H15ClN4O3
• 平均质量: 310.7362
• 单一同位素质量: 310.08326804
• SMILES: c1(C(=O)NC(c2n(ncc2)C)COC)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C13H15ClN4O3/c1-18-11(3-4-16-18)10(7-21-2)17-13(20)9-5-8(14)6-15-12(9)19/h3-6,10H,7H2,1-2H3,(H,15,19)(H,17,20)
• InChIKey: KUYCFIWHQRQJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.23419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38561094
• LogD (pH = 7.4): -0.39103153
• Log P: -0.38543928
• 摩尔折射率: 89.6619 cm^3
• 极化性: 29.329994 Å^3
• 极化表面积: 85.25 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: 2
• Log P: -1.6
• LOG S: -1.41
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5