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

• ChemBase编号: 672785
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-17-6-4-5-16(13-17)21(9-11-28-12-10-21)15-23-20(27)19-14-24-25-26(19)18-7-2-1-3-8-18/h1-8,13-14H,9-12,15H2,(H,23,27)
• InChIKey: JZKWGDAFDWIIIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7487993
• LogD (pH = 7.4): 2.748799
• Log P: 2.7487996
• 摩尔折射率: 104.6323 cm^3
• 极化性: 39.638176 Å^3
• 极化表面积: 69.04 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: 2.89
• LOG S: -4.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5