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

• ChemBase编号: 354627
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1c(C)cc(n(c1=O)C)C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-10-7-12(3)20(6)17(23)15(10)16(22)18-9-14(5)21-13(4)8-11(2)19-21/h7-8,14H,9H2,1-6H3,(H,18,22)
• InChIKey: GLFLRPYTDUFPIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6642469
• LogD (pH = 7.4): 0.6670007
• Log P: 0.66703594
• 摩尔折射率: 102.9887 cm^3
• 极化性: 33.972378 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.99
• LOG S: -2.36
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4