1-(1-methyl-1H-pyrrol-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase ID: 555038
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1n(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)18-13-23-24-20(18)17-5-3-12-26(14-17)22(28)21(27)19-6-4-11-25(19)2/h4,6-11,13,17H,3,5,12,14H2,1-2H3,(H,23,24)
• InChIKey: BXGDTPXZFOTADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrol-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9740162
• LogD (pH = 7.4): 2.9740815
• Log P: 2.9740825
• Molar Refractivity: 109.9104 cm^3
• Polarizability: 42.336666 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.71
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4