3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase ID: 742855
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(onc1CCNC(=O)Nc1c2c(nnc(c2)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22N6O2/c1-12-11-14-15(7-4-8-16(14)24-23-12)21-19(26)20-10-9-17-22-18(27-25-17)13-5-2-3-6-13/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,20,21,26)
• InChIKey: PYXGDWZDERTRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea
• IUPAC Traditional name: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea
• Synonyms: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(3-methylcinnolin-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.455954
• LogD (pH = 7.4): 2.458812
• Log P: 2.4588509
• Molar Refractivity: 103.3512 cm^3
• Polarizability: 38.78922 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.64
• LOG S: -3.27
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5