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

• ChemBase ID: 616769
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1[nH]c2c(c1CNC(=O)CCc1nnc(o1)CCCc1ccccc1)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-19(22-14-18-16-9-5-10-17(16)23-24-18)12-13-21-26-25-20(28-21)11-4-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,22,27)(H,23,24)
• InChIKey: VTUNGDSQRHLAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.047684
• LogD (pH = 7.4): 2.047795
• Log P: 2.0477965
• Molar Refractivity: 108.0916 cm^3
• Polarizability: 40.028725 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -5.48
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 9