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

• ChemBase ID: 493919
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(C(=O)N(C(c2nc(no2)C)C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: Cc1noc(n1)C(N(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C)C
• InChI: InChI=1S/C18H19N7O2/c1-11(17-20-12(2)23-27-17)24(3)18(26)15-8-13(21-22-15)9-25-10-19-14-6-4-5-7-16(14)25/h4-8,10-11H,9H2,1-3H3,(H,21,22)
• InChIKey: QPCVXPQNRIOMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.46279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5050955
• LogD (pH = 7.4): 1.789666
• Log P: 1.7991349
• Molar Refractivity: 100.2165 cm^3
• Polarizability: 37.65946 Å^3
• Polar Surface Area: 105.73 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: -0.6
• LOG S: -2.66
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 5