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

• ChemBase编号: 358121
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cc(Cl)c[nH]c1=O)C)CC
• InChI: InChI=1S/C15H19ClN4O2/c1-4-11(5-2)20-13(9(3)7-18-20)19-15(22)12-6-10(16)8-17-14(12)21/h6-8,11H,4-5H2,1-3H3,(H,17,21)(H,19,22)
• InChIKey: MDHDYARULMPLKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.734561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3959231
• LogD (pH = 7.4): 2.3942266
• Log P: 2.3960035
• 摩尔折射率: 98.5264 cm^3
• 极化性: 32.165367 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.39
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5