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

• ChemBase编号: 567953
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CC(c1ccccc1)O
• InChI: InChI=1S/C20H22N4O2/c1-15-8-6-7-11-17(15)12-24-13-18(21-22-24)20(26)23(2)14-19(25)16-9-4-3-5-10-16/h3-11,13,19,25H,12,14H2,1-2H3
• InChIKey: RGGZGTXLKXCXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0361054
• LogD (pH = 7.4): 3.0361054
• Log P: 3.0361054
• 摩尔折射率: 112.0471 cm^3
• 极化性: 37.95454 Å^3
• 极化表面积: 71.25 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: 1.88
• LOG S: -3.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6