4-{5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine

• ChemBase编号: 502395
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(cc1C)OCO3)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1cc2OCOc2cc1C)N1CCOCC1
• InChI: InChI=1S/C21H26N4O4/c1-15-9-19-20(29-14-28-19)10-16(15)12-23-3-2-4-25-17(13-23)11-18(22-25)21(26)24-5-7-27-8-6-24/h9-11H,2-8,12-14H2,1H3
• InChIKey: VIAGOVNIEYIJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• 别名: 5-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2928316
• LogD (pH = 7.4): 1.4052397
• Log P: 1.4774089
• 摩尔折射率: 119.273 cm^3
• 极化性: 41.09157 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.14
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3