N-[3-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 557107
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(C2=NNC(=O)C2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C1=NNC(=O)C1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O2/c26-18(6-5-15-10-16-12-20-7-2-8-25(16)24-15)21-14-4-1-3-13(9-14)17-11-19(27)23-22-17/h1,3-4,9-10,20H,2,5-8,11-12H2,(H,21,26)(H,23,27)
• InChIKey: OLDWLFNUGCREIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.640971
• LogD (pH = 7.4): -1.0195401
• Log P: 0.25485927
• 摩尔折射率: 113.7716 cm^3
• 极化性: 38.269093 Å^3
• 极化表面积: 100.41 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: 5
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.81
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 5