N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 538381
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)Cn1nc(c(c1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1cc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-16-14-25(24-21(16)17-8-4-2-5-9-17)15-20(27)23-19-12-13-22-26(19)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H,23,27)
• InChIKey: YCRWXODMTFSSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-cyclohexylpyrazol-3-yl)-2-(4-methyl-3-phenylpyrazol-1-yl)acetamide
• Synonyms: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.030839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1761394
• LogD (pH = 7.4): 4.1763067
• Log P: 4.1763096
• Molar Refractivity: 128.2996 cm^3
• Polarizability: 41.37884 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.13
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5