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

• ChemBase编号: 415349
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H24N4O2/c1-28(18-21-12-14-23(15-13-21)31-22-10-6-3-7-11-22)25(30)24-19-29(27-26-24)17-16-20-8-4-2-5-9-20/h2-15,19H,16-18H2,1H3
• InChIKey: BLAGBLDGSXANRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9419675
• LogD (pH = 7.4): 4.9419675
• Log P: 4.9419675
• 摩尔折射率: 132.0392 cm^3
• 极化性: 45.825603 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.82
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8