4-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carbonyl]morpholine

• ChemBase编号: 422318
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)F)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C(=O)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-17-7-9-18(10-8-17)26-20(21(27)25-12-14-28-15-13-25)23-19(24-26)11-6-16-4-2-1-3-5-16/h1-5,7-10H,6,11-15H2
• InChIKey: QQHOVQWJSGICSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carbonyl]morpholine
• IUPAC传统名: 4-[2-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carbonyl]morpholine
• 别名: 4-{[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5607026
• LogD (pH = 7.4): 3.5607026
• Log P: 3.5607026
• 摩尔折射率: 105.181 cm^3
• 极化性: 39.48612 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.7
• LOG S: -4.28
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5