N-[3-(cyclohexyloxy)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 703600
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCCOC1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(20-9-4-12-24-15-5-2-1-3-6-15)17-13-16(21-22-17)14-7-10-19-11-8-14/h7-8,10-11,13,15H,1-6,9,12H2,(H,20,23)(H,21,22)
• InChIKey: BAULUVQFNYUGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)propyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8904347
• LogD (pH = 7.4): 1.8944509
• Log P: 1.8994054
• Molar Refractivity: 93.1284 cm^3
• Polarizability: 36.564445 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.65
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7