N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 758194
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-15(2)18-13-19(24(3)23-18)21(25)22-17-11-7-8-12-20(17)26-14-16-9-5-4-6-10-16/h4-6,9-10,13,15,17,20H,7-8,11-12,14H2,1-3H3,(H,22,25)/t17-,20-/m1/s1
• InChIKey: UKFPSOQHBGAGQN-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.862206
• LogD (pH = 7.4): 3.8622813
• Log P: 3.8622823
• Molar Refractivity: 114.3464 cm^3
• Polarizability: 39.62437 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.5
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6