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

• ChemBase ID: 434443
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-26-16-17(14-23-26)15-25-12-4-3-6-20(25)21(28)24-18-7-9-19(10-8-18)27-13-5-11-22-27/h5,7-11,13-14,16,20H,2-4,6,12,15H2,1H3,(H,24,28)
• InChIKey: PKZJKYBDPZIKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4417145
• LogD (pH = 7.4): 2.6625652
• Log P: 2.7597368
• Molar Refractivity: 122.8636 cm^3
• Polarizability: 42.29079 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -4.54
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5