(2S)-2-[4-(4-hydroxyquinolin-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

• ChemBase ID: 773064
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1(nnc(c1)c1nc2c(c(c1)O)cccc2)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](n1nnc(c1)c1cc(O)c2c(n1)cccc2)C(=O)N)C
• InChI: InChI=1S/C17H19N5O2/c1-10(2)7-15(17(18)24)22-9-14(20-21-22)13-8-16(23)11-5-3-4-6-12(11)19-13/h3-6,8-10,15H,7H2,1-2H3,(H2,18,24)(H,19,23)/t15-/m0/s1
• InChIKey: JJCWDHXCKDPSGQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(4-hydroxyquinolin-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-[4-(4-hydroxyquinolin-2-yl)-1,2,3-triazol-1-yl]-4-methylpentanamide
• Synonyms: (2S)-2-[4-(4-hydroxyquinolin-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7871525
• LogD (pH = 7.4): 2.7865665
• Log P: 2.7871604
• Molar Refractivity: 99.6871 cm^3
• Polarizability: 36.70462 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.36
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5