1-[5-(oxan-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine

• ChemBase编号: 518871
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nn2c(c1)CN(C1CCOCC1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C1CCOCC1)N1CCCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(19-6-1-2-7-19)16-12-15-13-20(8-3-9-21(15)18-16)14-4-10-23-11-5-14/h12,14H,1-11,13H2
• InChIKey: SLLOEYQNXNAKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(oxan-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(oxan-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-(tetrahydro-2H-pyran-4-yl)-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): -2.1181304
• LogD (pH = 7.4): -0.37780672
• Log P: 0.20176488
• 摩尔折射率: 100.7943 cm^3
• 极化性: 33.886303 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: -0.56
• LOG S: -2.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2