4-[5-(1-phenylcyclopentanecarbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole

• ChemBase编号: 832550
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1(c3ccccc3)CCCC1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C21H23N5O/c27-20(21(9-4-5-10-21)16-6-2-1-3-7-16)26-11-8-17-18(14-26)25-19(24-17)15-12-22-23-13-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,22,23)(H,24,25)
• InChIKey: CVNXFZZVRGTAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-phenylcyclopentanecarbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• IUPAC传统名: 4-[5-(1-phenylcyclopentanecarbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• 别名: 5-[(1-phenylcyclopentyl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4137387
• LogD (pH = 7.4): 2.5217762
• Log P: 2.523433
• 摩尔折射率: 114.5882 cm^3
• 极化性: 40.13676 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3