N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 578369
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C18H18FN5O2/c19-14-4-1-3-13(11-14)18(5-9-26-10-6-18)12-21-16(25)15-22-17-20-7-2-8-24(17)23-15/h1-4,7-8,11H,5-6,9-10,12H2,(H,21,25)
• InChIKey: WFPCUGFYUJMDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.769858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1824641
• LogD (pH = 7.4): 2.1824625
• Log P: 2.1824644
• 摩尔折射率: 105.2439 cm^3
• 极化性: 34.71224 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4