5-amino-4-chloro-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 665567
• Molecular Formular: C15H15ClN6O
• Molecular Mass: 330.7722
• Monoisotopic Mass: 330.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C15H15ClN6O/c16-12-13(20-21-14(12)17)15(23)19-11(9-22-8-4-7-18-22)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,19,23)(H3,17,20,21)
• InChIKey: SAOGPSAGKJCOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.373104
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6156299
• LogD (pH = 7.4): 1.611345
• Log P: 1.6158273
• Molar Refractivity: 99.3822 cm^3
• Polarizability: 32.756336 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: 1.46
• LOG S: -2.86
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5