2-amino-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 558559
• 分子式: C15H12F3N7O
• 平均质量: 363.2972896
• 单一同位素质量: 363.1055427
• SMILES: n1c(n[nH]c1CNC(=O)c1c(C(F)(F)F)nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H12F3N7O/c16-15(17,18)11-9(6-21-14(19)23-11)13(26)20-7-10-22-12(25-24-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,20,26)(H2,19,21,23)(H,22,24,25)
• InChIKey: IRUDLTZCNYJOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.050631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.035322
• LogD (pH = 7.4): 1.9516505
• Log P: 2.0365503
• 摩尔折射率: 99.1577 cm^3
• 极化性: 31.39132 Å^3
• 极化表面积: 122.47 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: 3
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5