2-{5-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}-1H-imidazole

• ChemBase编号: 548092
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(c3ncc[nH]3)cc2)C1)CC1CCCC1
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C20H23N5OS/c26-20(18-6-5-17(27-18)19-21-8-9-22-19)25-10-7-15-14(12-25)16(24-23-15)11-13-3-1-2-4-13/h5-6,8-9,13H,1-4,7,10-12H2,(H,21,22)(H,23,24)
• InChIKey: CPOJQWZRUOADPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}-1H-imidazole
• IUPAC传统名: 2-{5-[3-(cyclopentylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}-1H-imidazole
• 别名: 3-(cyclopentylmethyl)-5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.749899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5258994
• LogD (pH = 7.4): 2.8296223
• Log P: 2.8358765
• 摩尔折射率: 117.0255 cm^3
• 极化性: 40.370346 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 3.69
• LOG S: -5.14
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4