1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 690685
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2nccc2C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-9-23-26(15)14-20(27)25-10-7-16(8-11-25)21-19(13-22-24-21)17-4-3-5-18(12-17)28-2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,22,24)
• InChIKey: IGKPRSOMNAWMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• Synonyms: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6256461
• LogD (pH = 7.4): 1.6260297
• Log P: 1.6260347
• Molar Refractivity: 119.8382 cm^3
• Polarizability: 42.135155 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.22
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5