2-methyl-2-(thiophen-2-ylformamido)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase编号: 757332
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: c1(ncn[nH]1)C(NC(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C13H17N5O2S/c1-8(10-14-7-15-18-10)16-12(20)13(2,3)17-11(19)9-5-4-6-21-9/h4-8H,1-3H3,(H,16,20)(H,17,19)(H,14,15,18)
• InChIKey: OWCQNECLTFBOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(thiophen-2-ylformamido)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC传统名: 2-methyl-2-(thiophen-2-ylformamido)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.223566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8398996
• LogD (pH = 7.4): 0.78160685
• Log P: 0.8407586
• 摩尔折射率: 80.2287 cm^3
• 极化性: 29.714363 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.23
• LOG S: -2.95
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5