3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxyquinolin-8-yl)urea

• ChemBase ID: 553903
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c2c(cc(c1)OC)cccn2)C
• Canonical SMILES: COc1cc(NC(=O)NCCCn2nc(nc2C)C)c2c(c1)cccn2
• InChI: InChI=1S/C18H22N6O2/c1-12-21-13(2)24(23-12)9-5-8-20-18(25)22-16-11-15(26-3)10-14-6-4-7-19-17(14)16/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,20,22,25)
• InChIKey: UXTYLHJPPXNROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxyquinolin-8-yl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(6-methoxyquinolin-8-yl)urea
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(6-methoxyquinolin-8-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.672396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5089204
• LogD (pH = 7.4): 1.5141914
• Log P: 1.5142816
• Molar Refractivity: 110.9759 cm^3
• Polarizability: 38.203957 Å^3
• Polar Surface Area: 93.96 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: 2.45
• LOG S: -3.88
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6