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

• ChemBase编号: 476768
• 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)c1cc(c(cc1)OC)OC)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)NCCn1nnc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H23N5O4/c1-29-18-9-8-16(12-19(18)30-2)20(27)22-10-11-26-14-17(24-25-26)21(28)23-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: BJKRLCHVEIEUHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.765564
• LogD (pH = 7.4): 1.7655454
• Log P: 1.7655646
• 摩尔折射率: 122.5246 cm^3
• 极化性: 41.729343 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: 1.62
• LOG S: -5.09
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7