2,3,6-trimethyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 556976
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCCn1cnnc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCCn1cnnc1)c(c(n2)C)C
• InChI: InChI=1S/C18H21N5O/c1-12-5-6-16-15(9-12)17(13(2)14(3)22-16)18(24)19-7-4-8-23-10-20-21-11-23/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,24)
• InChIKey: HCPZVMXHFLXUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3562808
• LogD (pH = 7.4): 1.3696911
• Log P: 1.3698648
• Molar Refractivity: 95.6504 cm^3
• Polarizability: 36.122128 Å^3
• Polar Surface Area: 72.7 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: 1.78
• LOG S: -3.08
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5