3-cyclohexyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 567537
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H22N4O3/c1-25-13-7-8-16-15(9-13)22-17(26-16)11-20-19(24)14-10-21-23-18(14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: UINALTQEJNHROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.293939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5830874
• LogD (pH = 7.4): 2.5826552
• Log P: 2.5832064
• Molar Refractivity: 96.5821 cm^3
• Polarizability: 37.66899 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.56
• LOG S: -4.82
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5