5-amino-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 494740
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c1(cc([nH]n1)N)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C14H16N6O2/c1-22-8-2-3-9-10(6-8)18-13(17-9)4-5-16-14(21)11-7-12(15)20-19-11/h2-3,6-7H,4-5H2,1H3,(H,16,21)(H,17,18)(H3,15,19,20)
• InChIKey: XKPLMPPPQHVMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785745
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.1999935
• LogD (pH = 7.4): 0.1520956
• Log P: 0.16120078
• Molar Refractivity: 81.3149 cm^3
• Polarizability: 31.2353 Å^3
• Polar Surface Area: 121.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.13
• LOG S: -2.81
• Polar Surface Area: 121.71 Å^2
• Rotatable Bonds: 5