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

• ChemBase编号: 832216
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CCC(c1ccccc1)O
• InChI: InChI=1S/C21H24N4O2/c1-16-8-6-7-11-18(16)14-25-15-19(22-23-25)21(27)24(2)13-12-20(26)17-9-4-3-5-10-17/h3-11,15,20,26H,12-14H2,1-2H3
• InChIKey: AWHDWEVGGHQKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.096065
• LogD (pH = 7.4): 3.0960653
• Log P: 3.0960653
• 摩尔折射率: 116.9125 cm^3
• 极化性: 39.795418 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7