N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 555720
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N5O3/c1-2-16-10-17(22-27-16)18(25)20-11-14-9-15-12-23(7-4-8-24(15)21-14)19(26)13-5-3-6-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,25)
• InChIKey: DNHOZPIPLUZHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.23488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95490986
• LogD (pH = 7.4): 0.95493263
• Log P: 0.9549386
• 摩尔折射率: 111.3586 cm^3
• 极化性: 37.398586 Å^3
• 极化表面积: 93.26 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: 1
• Log P: 0.16
• LOG S: -3.35
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5