2-oxo-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 588980
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12n(nc(c1)CNC(=O)C(=O)N1CCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-6-20-7-5-10-22-15(13-20)11-14(19-22)12-18-16(23)17(24)21-8-3-4-9-21/h11H,2-10,12-13H2,1H3,(H,18,23)
• InChIKey: FIQQAZZTSJQHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: 2-oxo-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-oxo-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.297367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8699505
• LogD (pH = 7.4): -1.132391
• Log P: 0.062156968
• 摩尔折射率: 103.8971 cm^3
• 极化性: 35.3403 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5