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

• ChemBase编号: 586596
• 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(Cc1c(c(ccc1F)C)F)C2
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14-6-7-19(22)18(20(14)23)13-26-8-3-9-27-17(12-26)10-16(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: WJNUVSCTAOWSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,6-difluoro-3-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2,6-difluoro-3-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2,6-difluoro-3-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: 13.336223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.263049
• LogD (pH = 7.4): 2.7279572
• Log P: 2.9246888
• 摩尔折射率: 115.7598 cm^3
• 极化性: 39.303654 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: 1.6
• LOG S: -3.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5