8-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinoline-2-carboxamide

• ChemBase编号: 688992
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1c(C(=O)NC2Cc3c([nH]nc3)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H15FN4O/c18-13-3-1-2-10-4-6-15(21-16(10)13)17(23)20-12-5-7-14-11(8-12)9-19-22-14/h1-4,6,9,12H,5,7-8H2,(H,19,22)(H,20,23)
• InChIKey: VCNWXSDUGSTILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.312727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3592906
• LogD (pH = 7.4): 2.3594034
• Log P: 2.3594053
• 摩尔折射率: 84.4661 cm^3
• 极化性: 32.478416 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2