1-{2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 742093
• 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)C)CCC2)C(=O)N1CC(C1)N1CCOCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-13(23)20-3-2-4-22-14(10-20)9-16(18-22)17(24)21-11-15(12-21)19-5-7-25-8-6-19/h9,15H,2-8,10-12H2,1H3
• InChIKey: JRPHRNYLSYEHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 5-acetyl-2-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4210924
• LogD (pH = 7.4): -1.2525716
• Log P: -1.2499381
• 摩尔折射率: 103.8438 cm^3
• 极化性: 35.2256 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: -3.14
• LOG S: -0.36
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2