N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 473201
• 分子式: C10H13N5O3S3
• 平均质量: 347.43692
• 单一同位素质量: 347.0180523
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCCSc2nc(n[nH]2)C)scc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C10H13N5O3S3/c1-6-13-10(15-14-6)20-5-3-12-9(16)8-7(2-4-19-8)21(11,17)18/h2,4H,3,5H2,1H3,(H,12,16)(H2,11,17,18)(H,13,14,15)
• InChIKey: QRETYXLALGJQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.263816
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6230341
• LogD (pH = 7.4): 0.56929016
• Log P: 0.62376684
• 摩尔折射率: 83.0912 cm^3
• 极化性: 31.401258 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.57
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6