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

• ChemBase编号: 641356
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-7-3-4-9-16(14)12-23-13-17(21-22-23)19(24)20-11-15-8-5-6-10-18(15)25-2/h3-10,13H,11-12H2,1-2H3,(H,20,24)
• InChIKey: JWEONXOOQSZQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2850926
• LogD (pH = 7.4): 3.285071
• Log P: 3.285093
• 摩尔折射率: 107.6511 cm^3
• 极化性: 36.1723 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.62
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5