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

• ChemBase编号: 598264
• 分子式: C17H17FN6O3
• 平均质量: 372.3536832
• 单一同位素质量: 372.13461665
• SMILES: c1(C(=O)NC(Cn2ncnc2)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)COc1ccc(cc1)F)Cn1cncn1
• InChI: InChI=1S/C17H17FN6O3/c1-11(7-24-10-19-9-21-24)22-16(25)14-6-20-15(23-17(14)26)8-27-13-4-2-12(18)3-5-13/h2-6,9-11H,7-8H2,1H3,(H,22,25)(H,20,23,26)
• InChIKey: XGSXPCZRQLTNSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571963
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9918365
• LogD (pH = 7.4): 1.9917953
• Log P: 1.992082
• 摩尔折射率: 106.38 cm^3
• 极化性: 34.96152 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7