N-[1-(thiophen-2-yl)ethyl]-1-{2-[(3,4,5-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 856475
• 分子式: C21H25N5O5S
• 平均质量: 459.5187
• 单一同位素质量: 459.15763993
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C21H25N5O5S/c1-13(18-6-5-9-32-18)23-21(28)15-12-26(25-24-15)8-7-22-20(27)14-10-16(29-2)19(31-4)17(11-14)30-3/h5-6,9-13H,7-8H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: HLIGALKERZANAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-yl)ethyl]-1-{2-[(3,4,5-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(thiophen-2-yl)ethyl]-1-{2-[(3,4,5-trimethoxyphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2-thienyl)ethyl]-1-{2-[(3,4,5-trimethoxybenzoyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685104
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9373492
• LogD (pH = 7.4): 1.9373296
• Log P: 1.9373497
• 摩尔折射率: 130.2965 cm^3
• 极化性: 44.834396 Å^3
• 极化表面积: 116.6 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: 1.17
• LOG S: -5.7
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 7