1-methyl-6-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 829934
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cn(c(=O)cc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(=O)n(c1)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)21(10-15-12(3)18-20(6)13(15)4)17(23)14-7-8-16(22)19(5)9-14/h7-9,11H,10H2,1-6H3
• InChIKey: HJKJLDKHMNUVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.570577
• LogD (pH = 7.4): 0.57262284
• Log P: 0.572649
• 摩尔折射率: 102.9814 cm^3
• 极化性: 33.890144 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.3
• LOG S: -3.07
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4