N-cyclopentyl-3-(4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 512771
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-6-2-3-7-18(16)15-26(19-8-4-5-9-19)23(28)22-14-21(24-25-22)17-10-12-20(27)13-11-17/h2-3,6-7,10-14,19,27H,4-5,8-9,15H2,1H3,(H,24,25)
• InChIKey: XNMHXHGHEVXUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-(4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-cyclopentyl-3-(4-hydroxyphenyl)-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8174086
• LogD (pH = 7.4): 4.8096285
• Log P: 4.81753
• Molar Refractivity: 111.3068 cm^3
• Polarizability: 43.221592 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.09
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5