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

• ChemBase编号: 599486
• 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)CCCn1nnnc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]c2c1CN(CCCn1cnnn1)CC2
• InChI: InChI=1S/C22H23N7/c1-2-5-17(6-3-1)18-7-9-19(10-8-18)22-20-15-28(14-11-21(20)24-25-22)12-4-13-29-16-23-26-27-29/h1-3,5-10,16H,4,11-15H2,(H,24,25)
• InChIKey: AKCWSPJIKAOWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18439685
• LogD (pH = 7.4): 1.9578207
• Log P: 2.8714623
• 摩尔折射率: 127.917 cm^3
• 极化性: 45.42576 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 3.45
• LOG S: -3.95
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6