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

• ChemBase编号: 740116
• 分子式: C15H12F3N7O2
• 平均质量: 379.2966896
• 单一同位素质量: 379.10045732
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H12F3N7O2/c16-15(17,18)12(10-3-1-2-4-20-10)24-14(27)9-5-21-11(23-13(9)26)6-25-8-19-7-22-25/h1-5,7-8,12H,6H2,(H,24,27)(H,21,23,26)
• InChIKey: AKKBFGBGVLKJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.268984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5999613
• LogD (pH = 7.4): 1.5588747
• Log P: 1.6090798
• 摩尔折射率: 98.3215 cm^3
• 极化性: 31.247034 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.27
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6