butyl 2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 384628
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)OCCCC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CCCCOC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c1-2-3-9-25-17(23)20-5-4-6-21-14(13-20)12-15(18-21)16(22)19-7-10-24-11-8-19/h12H,2-11,13H2,1H3
• InChIKey: UTSASQPHMCLPKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78636444
• LogD (pH = 7.4): 0.78636533
• Log P: 0.78636533
• 摩尔折射率: 103.6207 cm^3
• 极化性: 35.142513 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.82
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5