1-[(4-fluorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 673950
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H23FN4O2/c23-19-8-6-17(7-9-19)14-27-15-20(25-26-27)21(28)24-16-22(10-12-29-13-11-22)18-4-2-1-3-5-18/h1-9,15H,10-14,16H2,(H,24,28)
• InChIKey: ZCSBYBWIUFCGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.281163
• LogD (pH = 7.4): 3.2811446
• Log P: 3.2811635
• 摩尔折射率: 119.5371 cm^3
• 极化性: 40.740215 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.41
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6