N1-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1,4-dicarboxamide

• ChemBase ID: 420654
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-5-3-4-6-15(12)23-16(11-13(2)21-23)20-18(25)22-9-7-14(8-10-22)17(19)24/h3-6,11,14H,7-10H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: IHFVXDKFCYGBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidine-1,4-dicarboxamide
• Synonyms: N~1~-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.92171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4106045
• LogD (pH = 7.4): 1.4108278
• Log P: 1.4108319
• Molar Refractivity: 96.8429 cm^3
• Polarizability: 36.63948 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.92
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3