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

• ChemBase编号: 360688
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H24N4O2/c1-19-8-6-7-9-21(19)17-29-18-24(26-27-29)25(30)28(2)16-20-12-14-23(15-13-20)31-22-10-4-3-5-11-22/h3-15,18H,16-17H2,1-2H3
• InChIKey: JPSRKDSWLCVNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-[(4-phenoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-[(4-phenoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-N-(4-phenoxybenzyl)-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): 5.1667275
• LogD (pH = 7.4): 5.1667275
• Log P: 5.1667275
• 摩尔折射率: 132.3254 cm^3
• 极化性: 45.82413 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7