2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 770058
• 分子式: C16H14F3N7O
• 平均质量: 377.3238696
• 单一同位素质量: 377.12119276
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccccc1)c1c(C(F)(F)F)nc(nc1)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc(nc1C(F)(F)F)N)Cc1ccccc1
• InChI: InChI=1S/C16H14F3N7O/c17-16(18,19)13-10(7-22-15(21)24-13)14-23-12(6-11(20)27)25-26(14)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,20,27)(H2,21,22,24)
• InChIKey: AOCHHTDNFGYOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.037798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1409507
• LogD (pH = 7.4): 2.1410396
• Log P: 2.1410408
• 摩尔折射率: 113.5528 cm^3
• 极化性: 33.325897 Å^3
• 极化表面积: 125.6 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 125.6 Å^2
• 可自由旋转的化学键: 6