3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea

• ChemBase ID: 584964
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N(Cc2n[nH]c3c2CCC3)C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H22N6O2/c1-3-17-21-18(27-24-17)12-7-9-13(10-8-12)20-19(26)25(2)11-16-14-5-4-6-15(14)22-23-16/h7-10H,3-6,11H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: ZTGYOOFWPFQHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
• IUPAC Traditional name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
• Synonyms: N'-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4078298
• LogD (pH = 7.4): 3.407938
• Log P: 3.4079416
• Molar Refractivity: 115.0506 cm^3
• Polarizability: 38.233074 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5