3-cyclohexyl-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 864652
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCCn1cncc1
• InChI: InChI=1S/C16H23N5O/c22-16(18-7-4-9-21-10-8-17-12-21)14-11-19-20-15(14)13-5-2-1-3-6-13/h8,10-13H,1-7,9H2,(H,18,22)(H,19,20)
• InChIKey: PALNWUJPLAIPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[3-(imidazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.341047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0305568
• LogD (pH = 7.4): 1.4944328
• Log P: 1.5635052
• Molar Refractivity: 86.3201 cm^3
• Polarizability: 32.15955 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.11
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6