N-[2-(4-sulfamoylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 402853
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H14N6O3S/c15-24(22,23)12-4-1-10(2-5-12)7-8-16-14(21)11-3-6-13-17-18-19-20(13)9-11/h1-6,9H,7-8H2,(H,16,21)(H2,15,22,23)
• InChIKey: KOVYDTOFXFIYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49640664
• LogD (pH = 7.4): 0.495837
• Log P: 0.49641404
• 摩尔折射率: 99.6514 cm^3
• 极化性: 33.032883 Å^3
• 极化表面积: 132.34 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.25
• 极化表面积: 132.34 Å^2
• 可自由旋转的化学键: 5