8-fluoro-2-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}quinolin-4-ol

• ChemBase编号: 526636
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n12c(nnc1CCN(Cc1nc3c(c(c1)O)cccc3F)CC2)C(C)C
• Canonical SMILES: Oc1cc(CN2CCn3c(CC2)nnc3C(C)C)nc2c1cccc2F
• InChI: InChI=1S/C19H22FN5O/c1-12(2)19-23-22-17-6-7-24(8-9-25(17)19)11-13-10-16(26)14-4-3-5-15(20)18(14)21-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,21,26)
• InChIKey: RPMHDNMNCIVPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.967974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.511578
• LogD (pH = 7.4): 2.3319104
• Log P: 2.3673744
• 摩尔折射率: 98.5769 cm^3
• 极化性: 38.021904 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.74
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3