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

• ChemBase ID: 737551
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C21H23N5O3/c1-29-17-5-2-4-16(12-17)18-13-23-24-20(18)15-6-10-25(11-7-15)19(27)14-26-9-3-8-22-21(26)28/h2-5,8-9,12-13,15H,6-7,10-11,14H2,1H3,(H,23,24)
• InChIKey: OORKQCDFOPJHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6025711
• LogD (pH = 7.4): 0.6026362
• Log P: 0.6026371
• Molar Refractivity: 109.7026 cm^3
• Polarizability: 42.304844 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -3.17
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 5