3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 614915
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCc2cc(n[nH]2)C(C)(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1[nH]nc(c1)C(C)(C)C)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O3/c1-11-22-25-17(28-11)12-6-7-15(27-5)14(8-12)21-18(26)20-10-13-9-16(24-23-13)19(2,3)4/h6-9H,10H2,1-5H3,(H,23,24)(H2,20,21,26)
• InChIKey: FZBKHKYPVIFFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.797709
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9516915
• LogD (pH = 7.4): 1.9522314
• Log P: 1.952255
• Molar Refractivity: 117.8969 cm^3
• Polarizability: 39.72974 Å^3
• Polar Surface Area: 117.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.52
• LOG S: -3.3
• Polar Surface Area: 117.96 Å^2
• Rotatable Bonds: 6