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

• ChemBase编号: 424442
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12n(nc(c1)CNC(=O)C1CCOCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(C1CCOCC1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O3/c24-18(14-5-9-26-10-6-14)20-12-16-11-17-13-22(7-2-8-23(17)21-16)19(25)15-3-1-4-15/h11,14-15H,1-10,12-13H2,(H,20,24)
• InChIKey: GKHHWYJARXLGOP-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)oxane-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxane-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049261793
• LogD (pH = 7.4): 0.04929006
• Log P: 0.049290508
• 摩尔折射率: 108.6951 cm^3
• 极化性: 37.557884 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.52
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4