N-cyclopropyl-3-[5-(quinoxalin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 733626
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1nc3c(nc1)cccc3)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H24N6O/c28-21(23-15-6-7-15)9-8-16-12-17-14-26(10-3-11-27(17)25-16)20-13-22-18-4-1-2-5-19(18)24-20/h1-2,4-5,12-13,15H,3,6-11,14H2,(H,23,28)
• InChIKey: ZUQLHAJHFQXECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.13
• LOG S: -3.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 117.8973 cm^3
• 极化性: 41.671455 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.124044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8000442
• LogD (pH = 7.4): 1.8008692
• Log P: 1.8008797