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

• ChemBase编号: 357022
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12c(n[nH]c1CCN(C2)CCc1nnn[nH]1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)CCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H23N7/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-18-15-29(13-11-19(18)23-26-22)14-12-20-24-27-28-25-20/h1-10,21H,11-15H2,(H,23,26)(H,24,25,27,28)
• InChIKey: PQKNQXUYAKIXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(diphenylmethyl)-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-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 3-(diphenylmethyl)-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: 4.9051037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8077224
• LogD (pH = 7.4): 0.9834931
• Log P: 0.9367562
• 摩尔折射率: 116.4681 cm^3
• 极化性: 42.579205 Å^3
• 极化表面积: 86.38 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: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.55
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6