1-[2-(pent-4-enamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 631835
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)NC(c1sccc1)C
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C16H21N5O2S/c1-3-4-7-15(22)17-8-9-21-11-13(19-20-21)16(23)18-12(2)14-6-5-10-24-14/h3,5-6,10-12H,1,4,7-9H2,2H3,(H,17,22)(H,18,23)
• InChIKey: SBCXBYDCTSYKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pent-4-enamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(pent-4-enamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-pentenoylamino)ethyl]-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8418738
• LogD (pH = 7.4): 1.8418543
• Log P: 1.8418742
• 摩尔折射率: 104.1094 cm^3
• 极化性: 34.94987 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.41
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9