2-fluoro-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol

• ChemBase编号: 340661
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)F)O)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)F)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H21FN4O3/c20-15-5-4-13(10-17(15)25)18(26)23-8-3-9-24-14(12-23)11-16(21-24)19(27)22-6-1-2-7-22/h4-5,10-11,25H,1-3,6-9,12H2
• InChIKey: MGYCEVOQWJNTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol
• IUPAC传统名: 2-fluoro-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol
• 别名: 2-fluoro-5-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.7505817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1583713
• LogD (pH = 7.4): 1.002202
• Log P: 1.1607841
• 摩尔折射率: 109.4578 cm^3
• 极化性: 36.057137 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.9
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2