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

• ChemBase编号: 714832
• 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)Cc1n(ccn1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-28-15-13-25-22(28)17-29-14-12-21-20(16-29)24(27-26-21)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15,23H,12,14,16-17H2,1H3,(H,26,27)
• InChIKey: UCZSGIVVRMZOQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1723495
• LogD (pH = 7.4): 3.3987966
• Log P: 3.4953606
• 摩尔折射率: 117.3596 cm^3
• 极化性: 44.353165 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: 3.02
• LOG S: -5.01
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5