N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 384943
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(nnc(c1)C(=O)NCCc1c(cc(cc1)OC)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O3/c1-32-22-14-13-19(24(17-22)33-2)15-16-27-26(31)23-18-30(29-28-23)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,25H,15-16H2,1-2H3,(H,27,31)
• InChIKey: FONGNCDCOHWAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.701749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6869016
• LogD (pH = 7.4): 4.6868825
• Log P: 4.686902
• 摩尔折射率: 138.1109 cm^3
• 极化性: 48.354065 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 3.94
• LOG S: -6.61
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7