N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 543131
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)[nH]nnc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H17FN4O2/c16-12-3-1-2-11(8-12)15(4-6-22-7-5-15)10-17-14(21)13-9-18-20-19-13/h1-3,8-9H,4-7,10H2,(H,17,21)(H,18,19,20)
• InChIKey: REEBRTKFXFLWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1615567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88382804
• LogD (pH = 7.4): -0.14235358
• Log P: 0.96716505
• 摩尔折射率: 79.958 cm^3
• 极化性: 29.45849 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.1
• LOG S: -2.36
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4