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

• ChemBase编号: 386419
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1nnn(c1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-17(19-12-7-13-20(15-19)28-3)25(2)22(27)21-16-26(24-23-21)14-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,15-17H,8,11,14H2,1-3H3
• InChIKey: YLDJYMQQPGVBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1451526
• LogD (pH = 7.4): 4.1451526
• Log P: 4.1451526
• 摩尔折射率: 121.2814 cm^3
• 极化性: 41.696754 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.28
• LOG S: -4.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7