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

• ChemBase ID: 652397
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(n(cnn1)CCC)C(NCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: CCCn1cnnc1C(NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C18H23N5O/c1-4-7-23-11-20-22-18(23)13(3)19-10-14-9-17(24)15-8-12(2)5-6-16(15)21-14/h5-6,8-9,11,13,19H,4,7,10H2,1-3H3,(H,21,24)
• InChIKey: XEWSYVXXMODATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-({[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.243026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8783199
• LogD (pH = 7.4): 2.358748
• Log P: 2.3710659
• Molar Refractivity: 95.501 cm^3
• Polarizability: 37.33812 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: 3.1
• LOG S: -3.21
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6