3-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide

• ChemBase ID: 785119
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)Cc1c(C)[nH][nH]c1=O)C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-11-4-3-7-24(10-11)16-6-5-13(18(20)26)8-15(16)21-17(25)9-14-12(2)22-23-19(14)27/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,20,26)(H,21,25)(H2,22,23,27)
• InChIKey: HROBLXRBJPIIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide
• Synonyms: 3-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]amino}-4-(3-methylpiperidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9183836
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.52028894
• LogD (pH = 7.4): 0.416231
• Log P: 0.52344567
• Molar Refractivity: 116.4821 cm^3
• Polarizability: 38.282066 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.45
• LOG S: -3.15
• Polar Surface Area: 124.08 Å^2
• Rotatable Bonds: 5