4-hydroxy-2-phenyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 498099
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(c(C(=O)NCCn2cnnc2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCn1cnnc1
• InChI: InChI=1S/C15H14N6O2/c22-14(16-6-7-21-9-18-19-10-21)12-8-17-13(20-15(12)23)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,16,22)(H,17,20,23)
• InChIKey: MPIGAUDTZQKKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.791626
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1409528
• LogD (pH = 7.4): 1.1410536
• Log P: 1.1412281
• 摩尔折射率: 96.5596 cm^3
• 极化性: 31.500095 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.92
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5