N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 712262
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14-6-7-16(20(23)19(14)22)12-26-8-3-9-27-18(13-26)10-17(25-27)11-24-21(28)15-4-2-5-15/h6-7,10,15H,2-5,8-9,11-13H2,1H3,(H,24,28)
• InChIKey: ASPOGEUAHWFGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2,3-difluoro-4-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.612006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.200781
• LogD (pH = 7.4): 2.7033267
• Log P: 2.9246888
• 摩尔折射率: 115.7598 cm^3
• 极化性: 39.302013 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5