N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 669273
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(cn(nc1)C(C)C)C(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23-13-17(12-21-23)20(24)22-18-10-6-7-11-19(18)25-14-16-8-4-3-5-9-16/h3-5,8-9,12-13,15,18-19H,6-7,10-11,14H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: AGRFGBOXFIUCFC-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.3407717
• Molar Refractivity: 109.8434 cm^3
• Polarizability: 37.861923 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.48606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3407595
• LogD (pH = 7.4): 3.3407712

供应商提供(Chembridge)

• Log P: 3.33
• LOG S: -4.53
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1