N-[2-(2-fluorophenyl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 767469
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c12n(c(cc(n1)C(=O)NCCc1c(F)cccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCc1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-11(2)15-9-14(22-17-20-10-21-23(15)17)16(24)19-8-7-12-5-3-4-6-13(12)18/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)
• InChIKey: QPPCLRPEHIPLPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9233465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9156115
• LogD (pH = 7.4): 2.915612
• Log P: 2.915612
• 摩尔折射率: 100.9373 cm^3
• 极化性: 32.784157 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.11
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5