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

• ChemBase编号: 408949
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)Nc1n(nc(c1)C)C(CC)CC
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)Nc1cc(nn1C(CC)CC)C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-15(8-2)23-16(11-13(5)21-23)20-18(24)17-12(4)10-14(6)22(9-3)19(17)25/h10-11,15H,7-9H2,1-6H3,(H,20,24)
• InChIKey: WLFPJZJYOIDOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.059848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5307128
• LogD (pH = 7.4): 2.531266
• Log P: 2.5312738
• 摩尔折射率: 113.1069 cm^3
• 极化性: 37.639065 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.82
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6