3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase ID: 774706
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(Cn2ncnc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)Cn1cncn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H23N7O2/c1-2-25(11-17-23-18(28-24-17)15-6-4-7-15)19(27)22-16-8-3-5-14(9-16)10-26-13-20-12-21-26/h3,5,8-9,12-13,15H,2,4,6-7,10-11H2,1H3,(H,22,27)
• InChIKey: FXSVBOTVGDNJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2897215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.526336
• LogD (pH = 7.4): 2.5265586
• Log P: 2.526562
• Molar Refractivity: 118.0101 cm^3
• Polarizability: 38.62291 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -2.86
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7