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

• ChemBase编号: 766459
• 分子式: C21H25N5O4S
• 平均质量: 443.5193
• 单一同位素质量: 443.16272531
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(c(cc1)OC)OC)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C21H25N5O4S/c1-14(19-5-4-10-31-19)23-21(28)16-13-26(25-24-16)9-8-22-20(27)12-15-6-7-17(29-2)18(11-15)30-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: MTZKAUWKXNHPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.685794
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.075186
• LogD (pH = 7.4): 2.0751665
• Log P: 2.0751863
• 摩尔折射率: 127.8847 cm^3
• 极化性: 44.31901 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.35
• LOG S: -5.11
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8