N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 658396
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)Cc2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N([C@@H]1CCCC[C@H]1O)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-8-16-13-17(22-21-16)20(25)23(14-15-9-4-3-5-10-15)18-11-6-7-12-19(18)24/h3-5,9-10,13,18-19,24H,2,6-8,11-12,14H2,1H3,(H,21,22)/t18-,19-/m1/s1
• InChIKey: RJLXRINVTFZRDS-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.757643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2205946
• LogD (pH = 7.4): 3.2188814
• Log P: 3.2207382
• Molar Refractivity: 99.3024 cm^3
• Polarizability: 37.79302 Å^3
• Polar Surface Area: 69.22 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: 3.8
• LOG S: -4.94
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6