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

• ChemBase编号: 727452
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c26-11-8-22-21(27)7-6-18-14-20-15-24(9-3-10-25(20)23-18)19-12-16-4-1-2-5-17(16)13-19/h1-2,4-5,14,19,26H,3,6-13,15H2,(H,22,27)
• InChIKey: OUVHGUDKRBZZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3070363
• LogD (pH = 7.4): 0.41810238
• Log P: 0.9465928
• 摩尔折射率: 117.1214 cm^3
• 极化性: 40.485 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6