N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 578271
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1(c(nnc1)CNC(=O)c1nc2c(F)cccc2cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H20FN5O/c20-15-8-4-5-13-9-10-16(23-18(13)15)19(26)21-11-17-24-22-12-25(17)14-6-2-1-3-7-14/h4-5,8-10,12,14H,1-3,6-7,11H2,(H,21,26)
• InChIKey: LKGFXAUWEWLJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.831359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4753218
• LogD (pH = 7.4): 2.4754322
• Log P: 2.4754336
• 摩尔折射率: 96.8203 cm^3
• 极化性: 37.05605 Å^3
• 极化表面积: 72.7 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: 2.62
• LOG S: -4.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4