N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 781699
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C22H27N5O2/c1-26(15-16-6-8-20(29-2)22-19(16)5-3-11-24-22)21(28)9-7-17-13-18-14-23-10-4-12-27(18)25-17/h3,5-6,8,11,13,23H,4,7,9-10,12,14-15H2,1-2H3
• InChIKey: WNFBGUJCUSVAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8072819
• LogD (pH = 7.4): -0.18542588
• Log P: 1.0889896
• 摩尔折射率: 123.0808 cm^3
• 极化性: 44.36155 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.68
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6