7-fluoro-2-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 866117
• Molecular Formular: C19H15FN6O
• Molecular Mass: 362.3604032
• Monoisotopic Mass: 362.12913735
• SMILES: n1(c(nnn1)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C19H15FN6O/c1-12-9-16(15-8-7-13(20)10-17(15)22-12)19(27)21-11-18-23-24-25-26(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,21,27)
• InChIKey: QSFQZLAOJSUXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-2-methyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]quinoline-4-carboxamide
• Synonyms: 7-fluoro-2-methyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3131254
• LogD (pH = 7.4): 2.3143373
• Log P: 2.3143528
• Molar Refractivity: 99.6368 cm^3
• Polarizability: 37.95873 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.34
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4