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

• ChemBase编号: 794986
• 分子式: C21H22ClN5O
• 平均质量: 395.88528
• 单一同位素质量: 395.15128803
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc[nH]c2)C1)C1(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)c1n[nH]c2c1CN(CC2)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C21H22ClN5O/c22-15-5-3-14(4-6-15)21(8-1-2-9-21)19-16-12-27(10-7-17(16)25-26-19)20(28)18-11-23-13-24-18/h3-6,11,13H,1-2,7-10,12H2,(H,23,24)(H,25,26)
• InChIKey: XRHJSTZXWYQFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole
• IUPAC传统名: 4-{3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole
• 别名: 3-[1-(4-chlorophenyl)cyclopentyl]-5-(1H-imidazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3856936
• LogD (pH = 7.4): 3.3924005
• Log P: 3.3926306
• 摩尔折射率: 120.198 cm^3
• 极化性: 41.04763 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.871971

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.11
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3