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

• ChemBase ID: 689623
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-22(16(23)13-7-12(19-20-13)10-4-5-10)9-14-18-15(21-24-14)11-3-2-6-17-8-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,19,20)
• InChIKey: RCLMSISUEBWWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.682813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.149082
• LogD (pH = 7.4): 1.1527052
• Log P: 1.1549746
• Molar Refractivity: 98.2953 cm^3
• Polarizability: 32.51084 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -2.0
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5