5-hydroxy-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 704717
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: C(=O)(c1ncc(nc1)O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C16H15N5O2/c1-20(16(23)14-9-18-15(22)10-17-14)11-12-3-5-13(6-4-12)21-8-2-7-19-21/h2-10H,11H2,1H3,(H,18,22)
• InChIKey: IBRLFUFDEVTYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.695126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3228431
• LogD (pH = 7.4): 1.3207635
• Log P: 1.3229276
• 摩尔折射率: 85.5127 cm^3
• 极化性: 32.343967 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4