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

• ChemBase编号: 850457
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1nnn(c1)CCc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-24(14-13-20(26)18-10-6-3-7-11-18)21(27)19-16-25(23-22-19)15-12-17-8-4-2-5-9-17/h2-11,16,20,26H,12-15H2,1H3
• InChIKey: GMUBNYCJLAJYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-(2-phenylethyl)-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): 2.871305
• LogD (pH = 7.4): 2.871305
• Log P: 2.871305
• 摩尔折射率: 116.6263 cm^3
• 极化性: 39.796875 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: 2.04
• LOG S: -4.49
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8