2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pyridine-4-carboxamide

• ChemBase编号: 610905
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N(C(=O)c1cc(ncc1)OC)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C16H22N4O2/c1-12(2)9-20(11-13-8-18-19(3)10-13)16(21)14-5-6-17-15(7-14)22-4/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: GCQXUCSOGHXZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
• 别名: N-isobutyl-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8868831
• LogD (pH = 7.4): 1.8869871
• Log P: 1.8869884
• 摩尔折射率: 96.8098 cm^3
• 极化性: 32.163612 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6