N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 662786
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(on1)CCC(=O)N(Cc1c2c(n[nH]1)CCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H23N5O2/c1-13-6-3-4-7-14(13)20-21-18(27-24-20)10-11-19(26)25(2)12-17-15-8-5-9-16(15)22-23-17/h3-4,6-7H,5,8-12H2,1-2H3,(H,22,23)
• InChIKey: IMWLXFXMRXIEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1181831
• LogD (pH = 7.4): 3.1189523
• Log P: 3.118962
• Molar Refractivity: 114.7109 cm^3
• Polarizability: 38.93822 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.83
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6