3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase ID: 708723
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n1(ncc(c1)CNC(=O)CCc1oc(nn1)C1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C22H27N5O3/c1-29-19-10-6-5-9-18(19)27-15-16(14-24-27)13-23-20(28)11-12-21-25-26-22(30-21)17-7-3-2-4-8-17/h5-6,9-10,14-15,17H,2-4,7-8,11-13H2,1H3,(H,23,28)
• InChIKey: WXYDJADJLIIHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.208504
• LogD (pH = 7.4): 2.2085333
• Log P: 2.2085338
• Molar Refractivity: 114.1169 cm^3
• Polarizability: 43.453884 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -6.0
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7