8-chloro-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 717953
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: c12c(c(cc(n1)CNCCCn1ncnc1)O)cccc2Cl
• Canonical SMILES: Clc1cccc2c1nc(CNCCCn1cncn1)cc2O
• InChI: InChI=1S/C15H16ClN5O/c16-13-4-1-3-12-14(22)7-11(20-15(12)13)8-17-5-2-6-21-10-18-9-19-21/h1,3-4,7,9-10,17H,2,5-6,8H2,(H,20,22)
• InChIKey: KRKWXMBKJUUGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[3-(1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0029137
• LogD (pH = 7.4): 0.71077996
• Log P: 1.541204
• Molar Refractivity: 96.5227 cm^3
• Polarizability: 33.762897 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -1.82
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6