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

• ChemBase编号: 672920
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)N1CCCC1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)N1CCCC1
• InChI: InChI=1S/C17H25N5O3/c23-16(19-8-10-25-11-9-19)15-12-14-13-21(6-3-7-22(14)18-15)17(24)20-4-1-2-5-20/h12H,1-11,13H2
• InChIKey: XIOYVAYMMYIDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-5-(pyrrolidin-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63722175
• LogD (pH = 7.4): -0.63722074
• Log P: -0.63722074
• 摩尔折射率: 104.1346 cm^3
• 极化性: 34.852333 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.93
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 1