1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 343063
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1C)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-16-17(14-23-25(16)2)15-26-12-4-3-6-20(26)21(28)24-18-7-9-19(10-8-18)27-13-5-11-22-27/h5,7-11,13-14,20H,3-4,6,12,15H2,1-2H3,(H,24,28)
• InChIKey: CYIFLOXRQRWIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0039953
• LogD (pH = 7.4): 2.4285188
• Log P: 2.6024902
• Molar Refractivity: 123.2647 cm^3
• Polarizability: 42.211605 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -4.72
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5