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

• ChemBase编号: 615200
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c12n(nc(c1)C)CCCN(C2)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN4O/c1-12-8-14-11-22(6-3-7-23(14)21-12)10-13-9-17(24)15-4-2-5-16(19)18(15)20-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: NVHCUBXQTOSTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.64814
• LogD (pH = 7.4): 2.0739746
• Log P: 2.085045
• 摩尔折射率: 101.0785 cm^3
• 极化性: 35.281483 Å^3
• 极化表面积: 54.18 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: 2.34
• LOG S: -2.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2