N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 516758
• 分子式: C11H11N5O3S3
• 平均质量: 357.43174
• 单一同位素质量: 357.00240224
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2nc3n(nc(s3)C)c2)scc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C11H11N5O3S3/c1-6-15-16-5-7(14-11(16)21-6)4-13-10(17)9-8(2-3-20-9)22(12,18)19/h2-3,5H,4H2,1H3,(H,13,17)(H2,12,18,19)
• InChIKey: ZYXHNNASYRZTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.963507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30309993
• LogD (pH = 7.4): 0.29455873
• Log P: 0.30493543
• 摩尔折射率: 103.1631 cm^3
• 极化性: 31.39606 Å^3
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.52
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 4