1-(3-phenylpropyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 381875
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)17-10-8-16(9-11-17)13-24-19(28)18-14-27(26-25-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2,(H,24,28)
• InChIKey: ZNSIJUUXAFIRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(3-phenylpropyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-phenylpropyl)-N-[4-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.540421
• LogD (pH = 7.4): 4.540402
• Log P: 4.5404215
• 摩尔折射率: 111.4764 cm^3
• 极化性: 36.551006 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7