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

• ChemBase编号: 597662
• 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)c1c(onc1C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C)C1CCC1
• InChI: InChI=1S/C19H25N5O3/c1-12-17(13(2)27-22-12)18(25)20-10-15-9-16-11-23(7-4-8-24(16)21-15)19(26)14-5-3-6-14/h9,14H,3-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: HANZEQBHKDDOSC-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)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17789802
• LogD (pH = 7.4): 0.1779349
• Log P: 0.17793605
• 摩尔折射率: 111.7981 cm^3
• 极化性: 37.319267 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4