N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 394872
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCSCc1ccccc1C
• InChI: InChI=1S/C16H17N5OS/c1-12-4-2-3-5-14(12)11-23-9-7-17-16(22)13-6-8-21-15(10-13)18-19-20-21/h2-6,8,10H,7,9,11H2,1H3,(H,17,22)
• InChIKey: BUFTVHPINRQREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8037345
• LogD (pH = 7.4): 2.8037343
• Log P: 2.8037345
• 摩尔折射率: 104.9548 cm^3
• 极化性: 34.321022 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.34
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6