N-(5-oxo-1-propylpyrrolidin-3-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 557133
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H27N5O2/c1-2-7-21-12-14(10-17(21)24)19-16(23)5-4-13-9-15-11-18-6-3-8-22(15)20-13/h9,14,18H,2-8,10-12H2,1H3,(H,19,23)
• InChIKey: KIMHSILRUSKHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-propylpyrrolidin-3-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(5-oxo-1-propylpyrrolidin-3-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(5-oxo-1-propyl-3-pyrrolidinyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.47262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6320012
• LogD (pH = 7.4): -2.010575
• Log P: -0.736165
• 摩尔折射率: 102.5604 cm^3
• 极化性: 35.341755 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.95
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6