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

• ChemBase编号: 506917
• 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)Cc1cn(nc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-28-15-18(14-25-28)16-29-13-12-22-21(17-29)24(27-26-22)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14-15,23H,12-13,16-17H2,1H3,(H,26,27)
• InChIKey: JGGZYGQXLRVYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8026732
• LogD (pH = 7.4): 3.4187598
• Log P: 3.7448483
• 摩尔折射率: 129.0845 cm^3
• 极化性: 44.345394 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.33
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5