6-(hydroxymethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 389031
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C(=O)(c1nc(CO)ccc1)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: OCc1cccc(n1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H18N4O2/c1-21(18(24)17-5-2-4-15(13-23)20-17)12-14-6-8-16(9-7-14)22-11-3-10-19-22/h2-11,23H,12-13H2,1H3
• InChIKey: UNKMFKNJHKBXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• 别名: 6-(hydroxymethyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.140692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5637666
• LogD (pH = 7.4): 1.5638291
• Log P: 1.5638299
• 摩尔折射率: 91.6689 cm^3
• 极化性: 35.072502 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5