3-(4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-pyrazole

• ChemBase编号: 376595
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C22H17N5O/c28-22(17-8-6-15(7-9-17)19-10-11-24-26-19)27-13-18-12-23-21(25-20(18)14-27)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,24,26)
• InChIKey: GMIHQLZEYQBYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-pyrazole
• IUPAC传统名: 3-(4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-pyrazole
• 别名: 2-phenyl-6-[4-(1H-pyrazol-3-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.758852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6404896
• LogD (pH = 7.4): 3.6406531
• Log P: 3.6406553
• 摩尔折射率: 118.1018 cm^3
• 极化性: 41.972797 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3