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

• ChemBase编号: 450680
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(cc(cc1)C)F
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1F)C
• InChI: InChI=1S/C21H27FN4O/c1-15-6-7-17(20(22)10-15)13-25-8-3-9-26-19(14-25)11-18(24-26)12-23-21(27)16-4-2-5-16/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3,(H,23,27)
• InChIKey: BRZHHAKEQBVHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-fluoro-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-fluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2-fluoro-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: 13.747531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9429223
• LogD (pH = 7.4): 2.5089865
• Log P: 2.7819867
• 摩尔折射率: 115.5434 cm^3
• 极化性: 39.59924 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: 1.51
• LOG S: -3.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5