N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 731301
• Molecular Formular: C15H12ClFN4O
• Molecular Mass: 318.7333832
• Monoisotopic Mass: 318.06836692
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H12ClFN4O/c16-11-8-19-21(9-11)7-6-18-15(22)13-5-4-10-2-1-3-12(17)14(10)20-13/h1-5,8-9H,6-7H2,(H,18,22)
• InChIKey: OLXPDVOYPXRXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[2-(4-chloropyrazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5673802
• LogD (pH = 7.4): 2.5673945
• Log P: 2.5673947
• Molar Refractivity: 91.596 cm^3
• Polarizability: 31.459494 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.62
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4