N-[1-(4-fluorophenyl)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 394697
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C21H23FN4O/c1-2-19(17-10-12-18(22)13-11-17)23-21(27)20-15-26(25-24-20)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15,19H,2,6,9,14H2,1H3,(H,23,27)
• InChIKey: QECCNOFRUQDCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.82406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.744372
• LogD (pH = 7.4): 4.7443576
• Log P: 4.7443724
• 摩尔折射率: 114.6619 cm^3
• 极化性: 38.83869 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: 4.14
• LOG S: -6.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7