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

• ChemBase编号: 758070
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(Cn1cncc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H24ClN5/c1-14(2)10-26-13-22-9-17(26)11-25-8-7-19-18(12-25)20(24-23-19)15-3-5-16(21)6-4-15/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,23,24)
• InChIKey: WTRXYTUOFRURND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5977232
• LogD (pH = 7.4): 3.3583395
• Log P: 3.5811186
• 摩尔折射率: 107.2404 cm^3
• 极化性: 41.725895 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.5
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5