N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 549532
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(noc1CNC(=O)c1cc(Cn2nccc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H23N5O2/c26-20(17-9-4-6-15(12-17)14-25-11-5-10-22-25)21-13-18-23-19(24-27-18)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13-14H2,(H,21,26)
• InChIKey: BPVCTBYMWNDEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.255482
• LogD (pH = 7.4): 3.2556036
• Log P: 3.2556052
• Molar Refractivity: 113.9314 cm^3
• Polarizability: 38.126934 Å^3
• Polar Surface Area: 85.84 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: 2.17
• LOG S: -3.72
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6