1-(2-{[(4-ethoxyphenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 583284
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)CCNCc1ccc(cc1)OCC)C(=O)Nc1c(C)cccc1
• Canonical SMILES: CCOc1ccc(cc1)CNCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-3-28-18-10-8-17(9-11-18)14-22-12-13-26-15-20(24-25-26)21(27)23-19-7-5-4-6-16(19)2/h4-11,15,22H,3,12-14H2,1-2H3,(H,23,27)
• InChIKey: FKUOCFIYAVXHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-ethoxyphenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(4-ethoxyphenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(4-ethoxybenzyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.82416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5841278
• LogD (pH = 7.4): 2.1239328
• Log P: 3.5705929
• 摩尔折射率: 122.0699 cm^3
• 极化性: 41.56528 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.46
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7