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

• ChemBase编号: 825686
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C20H23N5O2/c1-24(20(26)17-11-15-12-21-8-4-10-25(15)23-17)13-14-6-7-18(27-2)19-16(14)5-3-9-22-19/h3,5-7,9,11,21H,4,8,10,12-13H2,1-2H3
• InChIKey: DGOPYTSCFLSQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4372917
• LogD (pH = 7.4): 0.2894189
• Log P: 1.1761899
• 摩尔折射率: 114.4802 cm^3
• 极化性: 40.467552 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4