3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 389194
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(Cc2ccncc2)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1nnc([nH]1)CC)Cc1ccncc1
• InChI: InChI=1S/C20H24N6O2/c1-3-18-23-19(25-24-18)16-5-4-6-17(13-16)22-20(27)26(11-12-28-2)14-15-7-9-21-10-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: KPXXPMOEFXGMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4432034
• LogD (pH = 7.4): 1.5518429
• Log P: 1.5540371
• Molar Refractivity: 120.2305 cm^3
• Polarizability: 41.06023 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -1.14
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 8