N-cyclopropyl-5-[(8-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 334284
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(O)cccc3cc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc2c(n1)c(O)ccc2)NC1CC1
• InChI: InChI=1S/C20H21N5O2/c26-18-3-1-2-13-4-5-15(21-19(13)18)11-24-8-9-25-16(12-24)10-17(23-25)20(27)22-14-6-7-14/h1-5,10,14,26H,6-9,11-12H2,(H,22,27)
• InChIKey: OKZUWSOMPSNIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(8-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(8-hydroxyquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(8-hydroxyquinolin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.315106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6071621
• LogD (pH = 7.4): 1.6704901
• Log P: 1.6767443
• 摩尔折射率: 112.2195 cm^3
• 极化性: 39.666367 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.63
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4