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

• ChemBase编号: 426580
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c12n(nc(c1)CNC(=O)COc1ccc(F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2/c1-2-8-23-9-3-10-24-17(13-23)11-16(22-24)12-21-19(25)14-26-18-6-4-15(20)5-7-18/h4-7,11H,2-3,8-10,12-14H2,1H3,(H,21,25)
• InChIKey: MMZFXDOLQWNWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(4-fluorophenoxy)-N-[(5-propyl-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: 12.563578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2161515
• LogD (pH = 7.4): 0.5214111
• Log P: 1.7159613
• 摩尔折射率: 109.1241 cm^3
• 极化性: 37.423664 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: 1.97
• LOG S: -3.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7