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

• ChemBase ID: 706730
• Molecular Formular: C19H15ClN4O2
• Molecular Mass: 366.801
• Monoisotopic Mass: 366.08835342
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCCn1nccc1)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NCCn1cccn1
• InChI: InChI=1S/C19H15ClN4O2/c20-15-5-1-4-13-14(19(25)21-8-10-24-9-3-7-22-24)12-16(23-18(13)15)17-6-2-11-26-17/h1-7,9,11-12H,8,10H2,(H,21,25)
• InChIKey: PNBPRNZGWZNYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-[2-(pyrazol-1-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.132032
• LogD (pH = 7.4): 3.132163
• Log P: 3.1321647
• Molar Refractivity: 108.9067 cm^3
• Polarizability: 39.576645 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5