4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide

• ChemBase ID: 426134
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1n[nH]c(c1)CCC)C)c1occc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-6-13-11-14(21-20-13)12-23(2)17(24)9-4-8-16-19-18(22-26-16)15-7-5-10-25-15/h5,7,10-11H,3-4,6,8-9,12H2,1-2H3,(H,20,21)
• InChIKey: BPIPBXVMCUFBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide
• Synonyms: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.569235
• LogD (pH = 7.4): 2.5693743
• Log P: 2.5693762
• Molar Refractivity: 108.0792 cm^3
• Polarizability: 36.741516 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -3.06
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 9