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

• ChemBase编号: 727746
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c12c(n[nH]c1CCN(C2)CCc1c[nH]nc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)CCc1c[nH]nc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-3-7-19(8-4-1)23(20-9-5-2-6-10-20)24-21-17-29(14-12-22(21)27-28-24)13-11-18-15-25-26-16-18/h1-10,15-16,23H,11-14,17H2,(H,25,26)(H,27,28)
• InChIKey: OEVOJFMPYPVIEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.322017
• LogD (pH = 7.4): 3.095634
• Log P: 3.9098332
• 摩尔折射率: 118.6235 cm^3
• 极化性: 44.351585 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.24
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6