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

• ChemBase编号: 420455
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H22N6O2S/c23-14(18-6-4-15(24)20-16-19-7-9-25-16)3-2-12-10-13-11-17-5-1-8-22(13)21-12/h7,9-10,17H,1-6,8,11H2,(H,18,23)(H,19,20,24)
• InChIKey: DMGLQQGFTUBUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{2-[(1,3-thiazol-2-yl)carbamoyl]ethyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{2-[(1,3-thiazol-2-yl)carbamoyl]ethyl}propanamide
• 别名: N~3~-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-N~1~-1,3-thiazol-2-yl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.772146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2625756
• LogD (pH = 7.4): -1.64127
• Log P: -0.36680228
• 摩尔折射率: 106.93 cm^3
• 极化性: 36.131065 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.64
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7