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

• ChemBase ID: 660195
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(=O)n(CC(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)cccn1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C21H23N5O2/c27-20(15-26-10-4-9-22-21(26)28)25-11-7-17(8-12-25)19-14-18(23-24-19)13-16-5-2-1-3-6-16/h1-6,9-10,14,17H,7-8,11-13,15H2,(H,23,24)
• InChIKey: VZECVPBGMIYKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.572836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0783134
• LogD (pH = 7.4): 1.078787
• Log P: 1.078793
• Molar Refractivity: 107.4166 cm^3
• Polarizability: 40.199028 Å^3
• Polar Surface Area: 81.66 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: 1.55
• LOG S: -3.28
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5