N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 591578
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)c1cc([nH]n1)COc1ccccc1)CCC1(O)CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-22(12-11-19(24)9-5-6-10-19)18(23)17-13-15(20-21-17)14-25-16-7-3-2-4-8-16/h2-4,7-8,13,24H,5-6,9-12,14H2,1H3,(H,20,21)
• InChIKey: WQFBUKFCHQJLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0963917
• LogD (pH = 7.4): 2.0955365
• Log P: 2.0964038
• Molar Refractivity: 96.659 cm^3
• Polarizability: 36.720703 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.35
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7