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

• ChemBase编号: 755982
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)C1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C21H24ClN5/c22-16-7-5-15(6-8-16)21-19-13-26(10-9-20(19)24-25-21)12-18-11-23-14-27(18)17-3-1-2-4-17/h5-8,11,14,17H,1-4,9-10,12-13H2,(H,24,25)
• InChIKey: BQHQWBBMSSSKBQ-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-cyclopentyl-1H-imidazole
• IUPAC传统名: 5-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-cyclopentylimidazole
• 别名: 3-(4-chlorophenyl)-5-[(1-cyclopentyl-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): 1.7374632
• LogD (pH = 7.4): 3.4805386
• Log P: 3.6915174
• 摩尔折射率: 109.9094 cm^3
• 极化性: 42.836697 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.66
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4