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

• ChemBase ID: 821239
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-6-17-13-18(23-22-17)14-26(3)21(27)10-9-19-24-25-20(28-19)12-16-8-5-7-15(2)11-16/h5,7-8,11,13H,4,6,9-10,12,14H2,1-3H3,(H,22,23)
• InChIKey: NRVITEZRDMSCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2904885
• LogD (pH = 7.4): 2.290628
• Log P: 2.2906299
• Molar Refractivity: 110.1895 cm^3
• Polarizability: 40.823315 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -5.7
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7