N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 532965
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: C(=O)(N(Cc1nccs1)Cc1ccccc1)c1ncc(nc1)O
• Canonical SMILES: Oc1ncc(nc1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C16H14N4O2S/c21-14-9-18-13(8-19-14)16(22)20(11-15-17-6-7-23-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)
• InChIKey: SRPHIIDGJJUZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.686359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6933202
• LogD (pH = 7.4): 1.6913316
• Log P: 1.6935414
• 摩尔折射率: 86.299 cm^3
• 极化性: 32.67161 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.85
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5