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

• ChemBase编号: 818835
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nnn(c1)CCNC(=O)C(C)(C)C)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(C(C)(C)C)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C16H23N5O2S/c1-11(13-6-5-9-24-13)18-14(22)12-10-21(20-19-12)8-7-17-15(23)16(2,3)4/h5-6,9-11H,7-8H2,1-4H3,(H,17,23)(H,18,22)
• InChIKey: SBBMEYSKTGBDJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.355725
• LogD (pH = 7.4): 2.3557055
• Log P: 2.3557255
• 摩尔折射率: 103.9388 cm^3
• 极化性: 35.197697 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.4
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7