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

• ChemBase编号: 791255
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-14(2)21-8-5-9-23-17(13-21)10-18(20-23)19(24)22-11-15-6-3-4-7-16(15)12-22/h3-4,6-7,10,14H,5,8-9,11-13H2,1-2H3
• InChIKey: CUZMTFOYOWYYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-1,3-dihydroisoindole
• 别名: 2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.05317743
• LogD (pH = 7.4): 1.7064974
• Log P: 2.0838647
• 摩尔折射率: 107.1124 cm^3
• 极化性: 36.123642 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2