N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 760875
• Molecular Formular: C19H16ClN5O2
• Molecular Mass: 381.81564
• Monoisotopic Mass: 381.09925246
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C19H16ClN5O2/c1-27-13-4-2-3-11(7-13)15-9-17(25-24-15)19(26)21-10-18-22-14-6-5-12(20)8-16(14)23-18/h2-9H,10H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: IJBZKRYIHFQKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.346176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7222116
• LogD (pH = 7.4): 2.8286958
• Log P: 2.8350942
• Molar Refractivity: 102.4803 cm^3
• Polarizability: 41.05601 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -3.67
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5