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

• ChemBase编号: 862949
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: c12c(n[nH]c1CCN(C2)CCCn1cncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CCCn1cncc1)CC2)c1ccccc1
• InChI: InChI=1S/C25H27N5/c1-3-8-20(9-4-1)24(21-10-5-2-6-11-21)25-22-18-29(16-12-23(22)27-28-25)14-7-15-30-17-13-26-19-30/h1-6,8-11,13,17,19,24H,7,12,14-16,18H2,(H,27,28)
• InChIKey: FROCVLRBQSHWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}-1H-imidazole
• IUPAC传统名: 1-{3-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}imidazole
• 别名: 3-(diphenylmethyl)-5-[3-(1H-imidazol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.3812275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4502459
• LogD (pH = 7.4): 2.6613126
• Log P: 3.5594018
• 摩尔折射率: 122.3744 cm^3
• 极化性: 46.201057 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7