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

• ChemBase编号: 569305
• 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)CC(C)(C)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(CC(C)(C)C)NCCn1nnc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C16H23N5O2S/c1-16(2,3)9-14(22)17-6-7-21-11-13(19-20-21)15(23)18-10-12-5-4-8-24-12/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: QYAPTNHMVBTYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,3-dimethylbutanamido)ethyl]-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(3,3-dimethylbutanamido)ethyl]-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3,3-dimethylbutanoyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.567175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8717842
• LogD (pH = 7.4): 1.8717586
• Log P: 1.8717847
• 摩尔折射率: 104.0692 cm^3
• 极化性: 35.19779 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.01
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8