2-methyl-2-(thiophen-2-ylformamido)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 317837
• 分子式: C13H17N5O2S2
• 平均质量: 339.43638
• 单一同位素质量: 339.08236681
• SMILES: n1[nH]c(cn1)SCCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H17N5O2S2/c1-13(2,16-11(19)9-4-3-6-21-9)12(20)14-5-7-22-10-8-15-18-17-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,20)(H,16,19)(H,15,17,18)
• InChIKey: PZVVAIQSKNIRFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0358984
• LogD (pH = 7.4): 0.8199873
• Log P: 1.0395422
• 摩尔折射率: 87.2825 cm^3
• 极化性: 32.7827 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7