4-{[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one

• ChemBase编号: 850245
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3CC(=O)NCC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CCC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-8-17(14(2)27-13)19(26)23-5-3-6-24-16(11-23)9-15(21-24)10-22-7-4-20-18(25)12-22/h8-9H,3-7,10-12H2,1-2H3,(H,20,25)
• InChIKey: SCVCQBPZCURIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[5-(2,5-dimethylfuran-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• 别名: 4-{[5-(2,5-dimethyl-3-furoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.8705845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52713007
• LogD (pH = 7.4): -0.48315486
• Log P: -0.48256403
• 摩尔折射率: 112.8875 cm^3
• 极化性: 37.865547 Å^3
• 极化表面积: 83.61 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: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.06
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3