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

• ChemBase ID: 493962
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C16H18N6O/c1-2-22-10-11(9-19-22)8-18-16(23)14-13(15(17)21-20-14)12-6-4-3-5-7-12/h3-7,9-10H,2,8H2,1H3,(H,18,23)(H3,17,20,21)
• InChIKey: BACLYXLONWJVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.363851
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1542053
• LogD (pH = 7.4): 1.1542804
• Log P: 1.154328
• Molar Refractivity: 100.703 cm^3
• Polarizability: 33.90306 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.34
• LOG S: -3.06
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5