2-{4-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 694745
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)CCO)c2)c(ccc3)C)Cc2c(C1)cccc2
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2Cc3c(C2)cccc3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H22N4O2/c1-16-5-4-8-20-21(24(30)27-13-17-6-2-3-7-18(17)14-27)11-22(26-23(16)20)19-12-25-28(15-19)9-10-29/h2-8,11-12,15,29H,9-10,13-14H2,1H3
• InChIKey: KTYSGGGDRGDGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(1,3-dihydroisoindole-2-carbonyl)-8-methylquinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-{4-[4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.395947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1887832
• LogD (pH = 7.4): 3.1888475
• Log P: 3.1888485
• 摩尔折射率: 127.0194 cm^3
• 极化性: 46.108223 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.84
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4