1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 680024
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C21H23N5O2/c1-15-4-2-5-17(12-15)18-13-23-24-20(18)16-6-10-25(11-7-16)19(27)14-26-9-3-8-22-21(26)28/h2-5,8-9,12-13,16H,6-7,10-11,14H2,1H3,(H,23,24)
• InChIKey: CCLKCPKIHOAKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• Synonyms: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2736632
• LogD (pH = 7.4): 1.2737288
• Log P: 1.2737298
• Molar Refractivity: 108.2806 cm^3
• Polarizability: 41.54792 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.64
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4