5-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 506774
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: n1nc([nH]n1)c1c(CN2Cc3c(scc3)CC2)cccc1
• Canonical SMILES: c1ccc(c(c1)CN1CCc2c(C1)ccs2)c1nnn[nH]1
• InChI: InChI=1S/C15H15N5S/c1-2-4-13(15-16-18-19-17-15)11(3-1)9-20-7-5-14-12(10-20)6-8-21-14/h1-4,6,8H,5,7,9-10H2,(H,16,17,18,19)
• InChIKey: ZJBRBNRDMOXYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(2-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-1H-1,2,3,4-tetrazole
• 别名: 5-[2-(1H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.8448045
• LogD (pH = 7.4): 0.93721414
• Log P: 0.8609418
• 摩尔折射率: 96.8854 cm^3
• 极化性: 31.982674 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.1916428
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.23
• LOG S: -2.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4