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

• ChemBase ID: 464325
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H17N5O3/c1-22(9-15-18-16(21-25-15)10-6-7-10)17(24)13-8-12(19-20-13)11-4-2-3-5-14(11)23/h2-5,8,10,23H,6-7,9H2,1H3,(H,19,20)
• InChIKey: ITDVJEWKJWXTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.801822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1090682
• LogD (pH = 7.4): 2.0925784
• Log P: 2.109291
• Molar Refractivity: 91.8191 cm^3
• Polarizability: 34.662254 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -1.45
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 5