1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase ID: 683138
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-15-7-4-8-16(15)22-23-17)25-11-9-14(10-12-25)19-21-18(24-27-19)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,22,23)
• InChIKey: VESTXUROIPXALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1972268
• LogD (pH = 7.4): 3.1972306
• Log P: 3.1972306
• Molar Refractivity: 113.422 cm^3
• Polarizability: 38.091377 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.57
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3