N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 853378
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O3/c1-23(10-16-19-17(26-22-16)12-7-8-12)18(24)15-9-13(20-21-15)11-25-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: ILEBBFYHCHMWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2615318
• LogD (pH = 7.4): 2.2606616
• Log P: 2.2615442
• Molar Refractivity: 95.7778 cm^3
• Polarizability: 35.255222 Å^3
• Polar Surface Area: 97.14 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: -0.43
• LOG S: -2.72
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7