N-[2-(dimethylsulfamoyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 587368
• 分子式: C10H14N6O3S
• 平均质量: 298.32156
• 单一同位素质量: 298.08480934
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2n(nnn2)cc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C10H14N6O3S/c1-15(2)20(18,19)6-4-11-10(17)8-3-5-16-9(7-8)12-13-14-16/h3,5,7H,4,6H2,1-2H3,(H,11,17)
• InChIKey: CBFJJWWNWWSBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2299843
• LogD (pH = 7.4): -1.2299845
• Log P: -1.2299842
• 摩尔折射率: 84.141 cm^3
• 极化性: 27.249956 Å^3
• 极化表面积: 109.56 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.72
• 极化表面积: 109.56 Å^2
• 可自由旋转的化学键: 4