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

• ChemBase编号: 400652
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1([nH]c(=O)ccc1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H18N4O2/c1-9-11(10(2)17-16-9)7-8-18(3)14(20)12-5-4-6-13(19)15-12/h4-6H,7-8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: PWZIWXDTIRJKDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.569333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07027837
• LogD (pH = 7.4): -0.069490835
• Log P: -0.06685228
• 摩尔折射率: 79.7624 cm^3
• 极化性: 28.461441 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.12
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4