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

• ChemBase编号: 710200
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1nn2c(c1)CN(CC2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-23-9-10-25-15(13-23)11-17(22-25)20(26)24(2)12-14-6-7-18(27-3)19-16(14)5-4-8-21-19/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: SOQXGUUONTXOFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.01111
• LogD (pH = 7.4): 1.4880704
• Log P: 1.4992781
• 摩尔折射率: 114.9095 cm^3
• 极化性: 40.46747 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.44
• LOG S: -3.09
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4