3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(quinolin-5-ylmethyl)urea

• ChemBase ID: 576610
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H18N6O/c1-3-22-11-18-15(20-22)19-16(23)21(2)10-12-6-4-8-14-13(12)7-5-9-17-14/h4-9,11H,3,10H2,1-2H3,(H,19,20,23)
• InChIKey: SJONEIVGJNFMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(quinolin-5-ylmethyl)urea
• IUPAC Traditional name: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(quinolin-5-ylmethyl)urea
• Synonyms: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-(quinolin-5-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9657462
• LogD (pH = 7.4): 1.9835684
• Log P: 1.983825
• Molar Refractivity: 100.6971 cm^3
• Polarizability: 33.921238 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.92
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4