4-hydroxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 774393
• 分子式: C18H15N7O3
• 平均质量: 377.3568
• 单一同位素质量: 377.12363738
• SMILES: n1c(occ1CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N7O3/c26-16(14-7-20-15(24-17(14)27)8-25-11-19-10-22-25)21-6-13-9-28-18(23-13)12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2,(H,21,26)(H,20,24,27)
• InChIKey: BCQYLJGMDPKSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.767648
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7721919
• LogD (pH = 7.4): 1.7722251
• Log P: 1.7724085
• 摩尔折射率: 121.094 cm^3
• 极化性: 37.03116 Å^3
• 极化表面积: 131.85 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: 8
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 131.85 Å^2
• 可自由旋转的化学键: 6