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

• ChemBase编号: 545348
• 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)Cc1cc(c(cc1)O)F)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccc(c(c1)F)O)C
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)12-24-6-3-7-25-17(13-24)10-16(23-25)11-22-20(27)9-15-4-5-19(26)18(21)8-15/h4-5,8,10,14,26H,3,6-7,9,11-13H2,1-2H3,(H,22,27)
• InChIKey: HQNICDCQGKHTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-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-fluoro-4-hydroxyphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-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: 8.140071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7523662
• LogD (pH = 7.4): 0.96632105
• Log P: 1.3734207
• 摩尔折射率: 114.3364 cm^3
• 极化性: 39.186222 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.35
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6