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

• ChemBase ID: 549452
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H21N7O2/c1-4-17-22-19(28-25-17)11(2)20-18(27)15-9-13(23-24-15)10-26-12(3)21-14-7-5-6-8-16(14)26/h5-9,11H,4,10H2,1-3H3,(H,20,27)(H,23,24)
• InChIKey: SDEQHAPXEKGIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5672655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7917112
• LogD (pH = 7.4): 2.4022655
• Log P: 2.4503844
• Molar Refractivity: 104.3874 cm^3
• Polarizability: 39.417618 Å^3
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -2.43
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6