N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 324513
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)Cn1ncc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17-13-24-27(20-9-5-6-10-20)22(17)25-21(28)16-26-15-19(14-23-26)12-11-18-7-3-2-4-8-18/h2-4,7-8,11-15,20H,5-6,9-10,16H2,1H3,(H,25,28)/b12-11+
• InChIKey: ULQJYCVSNNXJHF-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-2-{4-[(E)-2-phenylethenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-{4-[(E)-2-phenylvinyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.54809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.038392
• LogD (pH = 7.4): 4.0385046
• Log P: 4.0385065
• Molar Refractivity: 134.3892 cm^3
• Polarizability: 41.765182 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.61