3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

• ChemBase编号: 843889
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c([nH]nc1)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C18H17FN4O/c19-15-8-6-14(7-9-15)16(13-4-2-1-3-5-13)10-18(24)20-11-17-21-12-22-23-17/h1-9,12,16H,10-11H2,(H,20,24)(H,21,22,23)
• InChIKey: UZUUIKQDBNQSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
• IUPAC传统名: 3-(4-fluorophenyl)-3-phenyl-N-(2H-1,2,4-triazol-3-ylmethyl)propanamide
• 别名: 3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.29105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4503708
• LogD (pH = 7.4): 2.39998
• Log P: 2.4511251
• 摩尔折射率: 90.3466 cm^3
• 极化性: 33.67553 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6