3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea

• ChemBase ID: 780281
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NC(c2n(ccn2)C)C2CC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-3-15-22-18(27-24-15)13-6-4-5-7-14(13)21-19(26)23-16(12-8-9-12)17-20-10-11-25(17)2/h4-7,10-12,16H,3,8-9H2,1-2H3,(H2,21,23,26)
• InChIKey: DDCIMVFPQOUXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• Synonyms: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.070354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6756608
• LogD (pH = 7.4): 3.1860716
• Log P: 3.2012153
• Molar Refractivity: 112.9418 cm^3
• Polarizability: 38.31964 Å^3
• Polar Surface Area: 97.87 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: 3.01
• LOG S: -4.44
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6