5-{2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 831867
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12c(n[nH]c1CCN(C2)CCc1nnn[nH]1)c1c2c(ccc1)cccc2
• Canonical SMILES: n1nnc([nH]1)CCN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N7/c1-2-6-14-13(4-1)5-3-7-15(14)19-16-12-26(10-8-17(16)20-23-19)11-9-18-21-24-25-22-18/h1-7H,8-12H2,(H,20,23)(H,21,22,24,25)
• InChIKey: KDWHHLCRGVVHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 3-(1-naphthyl)-5-[2-(1H-tetrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 4.9016113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18107015
• LogD (pH = 7.4): 0.34243754
• Log P: 0.30227154
• 摩尔折射率: 103.6996 cm^3
• 极化性: 40.12663 Å^3
• 极化表面积: 86.38 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.88
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4