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

• ChemBase编号: 397472
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N6O2/c26-18(21-11-13-10-14-12-20-8-3-9-25(14)24-13)7-6-17-19(27)23-16-5-2-1-4-15(16)22-17/h1-2,4-5,10,20H,3,6-9,11-12H2,(H,21,26)(H,23,27)
• InChIKey: ZEAWVQZLENGNMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.047764
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.321333
• LogD (pH = 7.4): -0.6927367
• Log P: 0.56352675
• 摩尔折射率: 110.9642 cm^3
• 极化性: 39.71468 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.2
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 5