N-[(2,6-difluorophenyl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 379813
• 分子式: C16H15F2N5O
• 平均质量: 331.3200064
• 单一同位素质量: 331.12446657
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(F)cccc1F)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1c(F)cccc1F
• InChI: InChI=1S/C16H15F2N5O/c1-9(2)14-6-13(22-16-20-8-21-23(14)16)15(24)19-7-10-11(17)4-3-5-12(10)18/h3-6,8-9H,7H2,1-2H3,(H,19,24)
• InChIKey: XLCHTCIEUNAXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2,6-difluorobenzyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.011764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7696521
• LogD (pH = 7.4): 2.7696433
• Log P: 2.7696528
• 摩尔折射率: 96.3987 cm^3
• 极化性: 30.709846 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4