N-(2-hydroxy-2-phenylethyl)-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 465119
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-24(16-20(26)18-12-6-3-7-13-18)21(27)19-15-25(23-22-19)14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,15,20,26H,8,11,14,16H2,1H3
• InChIKey: LKOHCUKKPZMHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-1-(3-phenylpropyl)-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): 3.2559137
• LogD (pH = 7.4): 3.255914
• Log P: 3.255914
• 摩尔折射率: 116.3619 cm^3
• 极化性: 39.79802 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.14
• LOG S: -4.75
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8