5-chloro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 416697
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C14H17ClN4O3/c1-18-8-10(6-17-18)9-19(3-4-22-2)14(21)11-5-12(15)13(20)16-7-11/h5-8H,3-4,9H2,1-2H3,(H,16,20)
• InChIKey: RYUGGUSRQGDQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14168185
• LogD (pH = 7.4): -0.14701734
• Log P: -0.1415314
• 摩尔折射率: 95.0109 cm^3
• 极化性: 31.160833 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.57
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6