2-(1H-imidazol-1-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 421065
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(n2cncc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(n1cncc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-4-3-5-18(12-15)19-13-23-24-20(19)17-6-9-25(10-7-17)21(27)16(2)26-11-8-22-14-26/h3-5,8,11-14,16-17H,6-7,9-10H2,1-2H3,(H,23,24)
• InChIKey: TUXQKFJYHQOGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[2-(1H-imidazol-1-yl)propanoyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -4.28
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 106.7085 cm^3
• Polarizability: 41.475998 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.289851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8234242
• LogD (pH = 7.4): 2.287436
• Log P: 2.3436763