3-methyl-N-[1-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide

• ChemBase ID: 795307
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(nn2)C(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1nnc(o1)C(C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-13(2)11-17(26)21-16-5-8-20-25(16)15-6-9-24(10-7-15)12-18-22-23-19(27-18)14(3)4/h5,8,13-15H,6-7,9-12H2,1-4H3,(H,21,26)
• InChIKey: TULCSJOIFBLGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide
• IUPAC Traditional name: N-(2-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.085196234
• LogD (pH = 7.4): 1.2495313
• Log P: 1.3327031
• Molar Refractivity: 116.8126 cm^3
• Polarizability: 39.485847 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -3.88
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7