3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-indazol-6-yl)-3-methylurea

• ChemBase ID: 665678
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1cc2[nH]ncc2cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H20N6O2/c1-23(10-15-20-16(25-22-15)11-4-2-3-5-11)17(24)19-13-7-6-12-9-18-21-14(12)8-13/h6-9,11H,2-5,10H2,1H3,(H,18,21)(H,19,24)
• InChIKey: DINOLXGRLZXOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-indazol-6-yl)-3-methylurea
• IUPAC Traditional name: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-indazol-6-yl)-3-methylurea
• Synonyms: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N'-1H-indazol-6-yl-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.823548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6867495
• LogD (pH = 7.4): 2.6867545
• Log P: 2.6867707
• Molar Refractivity: 95.1875 cm^3
• Polarizability: 35.60965 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.19
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4