5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 601934
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H19N5O/c1-13-9-10-17-15(8-5-11-23-17)16(13)12-24-21(27)19-18(20(22)26-25-19)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,24,27)(H3,22,25,26)
• InChIKey: PQAXTVMMFXLRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.364179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0130177
• LogD (pH = 7.4): 3.0403287
• Log P: 3.040736
• Molar Refractivity: 106.0135 cm^3
• Polarizability: 41.926823 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.18
• LOG S: -3.67
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4