N-(2-methylphenyl)-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 527129
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: c1(nnn(c1)CCNCc1cc(c(c(c1)OC)OC)OC)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cc(CNCCn2nnc(c2)C(=O)Nc2ccccc2C)cc(c1OC)OC
• InChI: InChI=1S/C22H27N5O4/c1-15-7-5-6-8-17(15)24-22(28)18-14-27(26-25-18)10-9-23-13-16-11-19(29-2)21(31-4)20(12-16)30-3/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)
• InChIKey: NWJOEVDAMBZNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methylphenyl)-1-{2-[(3,4,5-trimethoxybenzyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.823945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.051126763
• LogD (pH = 7.4): 1.7030141
• Log P: 2.8984425
• 摩尔折射率: 130.2477 cm^3
• 极化性: 44.782307 Å^3
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.33
• LOG S: -4.14
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 7