N-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 404363
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O/c19-15-7-6-14(10-16(15)20)11-21-18(25)17-12-24(23-22-17)9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,21,25)
• InChIKey: CZCCYNTVTJZVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5034077
• LogD (pH = 7.4): 3.503388
• Log P: 3.503408
• 摩尔折射率: 101.3345 cm^3
• 极化性: 33.049408 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6