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

• ChemBase编号: 448879
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c12c(n[nH]c1CCN(C2)CCc1nnn[nH]1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]c2c1CN(CC2)CCc1nnn[nH]1
• InChI: InChI=1S/C21H21N7/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)21-18-14-28(12-10-19(18)22-25-21)13-11-20-23-26-27-24-20/h1-9H,10-14H2,(H,22,25)(H,23,24,26,27)
• InChIKey: RKVAGEKYCYFQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(4-phenylphenyl)-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-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 3-biphenyl-4-yl-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: 4.9000516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83795685
• LogD (pH = 7.4): 0.9966852
• Log P: 0.95769393
• 摩尔折射率: 112.3856 cm^3
• 极化性: 43.57964 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 2.97
• LOG S: -3.44
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5