N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase ID: 829400
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C1(C(=O)NC(c2c(n(nc2)c2ccc(cc2)OC)C)C)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(24-20(27)21(9-10-21)14-25-12-4-11-22-25)19-13-23-26(16(19)2)17-5-7-18(28-3)8-6-17/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,24,27)
• InChIKey: YRFXGGZQOQHYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• Synonyms: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4366393
• LogD (pH = 7.4): 2.436864
• Log P: 2.4368668
• Molar Refractivity: 118.7436 cm^3
• Polarizability: 41.450855 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.35
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7