5-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)sulfanyl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 463858
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n1(c(nnn1)SCC(N1Cc2c([nH]cn2)CC1)C)c1ccccc1
• Canonical SMILES: CC(N1CCc2c(C1)nc[nH]2)CSc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H19N7S/c1-12(22-8-7-14-15(9-22)18-11-17-14)10-24-16-19-20-21-23(16)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,17,18)
• InChIKey: NFQBTRNTQPGJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)sulfanyl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)sulfanyl]-1-phenyl-1,2,3,4-tetrazole
• 别名: 5-{1-methyl-2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.04429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13413842
• LogD (pH = 7.4): 1.5501121
• Log P: 1.9173346
• 摩尔折射率: 98.2089 cm^3
• 极化性: 36.90825 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.92
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5