2-{5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 328679
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1cc(n[nH]1)C(C)C)CC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N7O/c1-12(2)16-10-18(24-23-16)20(28)26-7-8-27-13(11-26)9-17(25-27)19-21-14-5-3-4-6-15(14)22-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LPPKQJYYWNXMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(5-isopropyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.59589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.454362
• LogD (pH = 7.4): 2.4652016
• Log P: 2.4680037
• 摩尔折射率: 127.3522 cm^3
• 极化性: 41.2084 Å^3
• 极化表面积: 95.49 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: 2
• Log P: 2.99
• LOG S: -4.49
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 3