2-methyl-2-(thiophen-2-ylformamido)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

• ChemBase编号: 439642
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: n1c([nH]nc1)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1ncn[nH]1
• InChI: InChI=1S/C12H15N5O2S/c1-12(2,16-10(18)8-4-3-5-20-8)11(19)13-6-9-14-7-15-17-9/h3-5,7H,6H2,1-2H3,(H,13,19)(H,16,18)(H,14,15,17)
• InChIKey: GJISVBWOAPSLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27123985
• LogD (pH = 7.4): 0.22084324
• Log P: 0.27199435
• 摩尔折射率: 75.7348 cm^3
• 极化性: 27.89047 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: -0.08
• LOG S: -2.51
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5