1-{2-[2-(3,4-dimethoxyphenyl)acetamido]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581367
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(c(cc1)OC)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H23N5O4/c1-29-18-9-8-15(12-19(18)30-2)13-20(27)22-10-11-26-14-17(24-25-26)21(28)23-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: AFTOQUYZMHJFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3,4-dimethoxyphenyl)acetamido]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3,4-dimethoxyphenyl)acetamido]ethyl}-N-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(3,4-dimethoxyphenyl)acetyl]amino}ethyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0388248
• LogD (pH = 7.4): 2.0388064
• Log P: 2.0388253
• 摩尔折射率: 123.5218 cm^3
• 极化性: 42.118824 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.22
• LOG S: -4.35
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7