2-(3-fluorophenoxy)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 772181
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c12n(nc(c1)CNC(=O)COc1cc(F)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)COc1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-15(2)12-24-7-4-8-25-18(13-24)10-17(23-25)11-22-20(26)14-27-19-6-3-5-16(21)9-19/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,22,26)
• InChIKey: AOKLPWQJIRMFLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.628484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78388464
• LogD (pH = 7.4): 0.969511
• Log P: 2.0809343
• 摩尔折射率: 113.5957 cm^3
• 极化性: 39.259193 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7