N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 512487
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(c1cc(cnc1)C)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cncc(c1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-12-6-14(9-16-7-12)15(20)19(4-5-21-3)11-13-8-17-18(2)10-13/h6-10H,4-5,11H2,1-3H3
• InChIKey: XWWLSMPBYRYGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65747553
• LogD (pH = 7.4): 0.6721538
• Log P: 0.67234486
• 摩尔折射率: 92.3736 cm^3
• 极化性: 30.264181 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: 0.47
• LOG S: -1.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6