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

• ChemBase编号: 540886
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C17H24N4O2/c1-6-7-21-13(5)15(12(4)20-21)9-18-16(22)14-8-10(2)11(3)19-17(14)23/h8H,6-7,9H2,1-5H3,(H,18,22)(H,19,23)
• InChIKey: UIRMKASWHXCYNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82693225
• LogD (pH = 7.4): 0.82874715
• Log P: 0.82886744
• 摩尔折射率: 103.4694 cm^3
• 极化性: 33.89002 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: 1.25
• LOG S: -2.58
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5