4-{1-benzyl-5-[2-(1H-imidazol-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 555078
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1[nH]ccn1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C28H28N6O3/c35-27(22-9-5-4-8-21(22)26-29-11-12-30-26)33-13-10-24-23(19-33)25(28(36)32-14-16-37-17-15-32)31-34(24)18-20-6-2-1-3-7-20/h1-9,11-12H,10,13-19H2,(H,29,30)
• InChIKey: WANBCRQRPGYAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[2-(1H-imidazol-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-benzyl-5-[2-(1H-imidazol-2-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 1-benzyl-5-[2-(1H-imidazol-2-yl)benzoyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.354223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6853309
• LogD (pH = 7.4): 2.2319415
• Log P: 2.2508752
• 摩尔折射率: 161.9866 cm^3
• 极化性: 52.96871 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.79
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5