4-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 611210
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn2c(c1)CN(C1Cc3c(C1)cccc3)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C1Cc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(23-8-10-27-11-9-23)20-14-19-15-24(6-3-7-25(19)22-20)18-12-16-4-1-2-5-17(16)13-18/h1-2,4-5,14,18H,3,6-13,15H2
• InChIKey: HCDVYNXHOXHXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2,3-dihydro-1H-inden-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8970697
• LogD (pH = 7.4): 0.8770171
• Log P: 1.7290708
• 摩尔折射率: 116.1997 cm^3
• 极化性: 39.626526 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2