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

• ChemBase编号: 848526
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(18-12-24-26-20(18)15-7-3-1-4-8-15)27-13-17-11-23-21(25-19(17)14-27)16-9-5-2-6-10-16/h2,5-6,9-12,15H,1,3-4,7-8,13-14H2,(H,24,26)
• InChIKey: KYFNZLXHHHRKCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.136334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7731025
• LogD (pH = 7.4): 3.7731497
• Log P: 3.7732303
• 摩尔折射率: 119.1313 cm^3
• 极化性: 41.24171 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: 2.96
• LOG S: -4.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3