3-(4-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 757094
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C17H21N3O3/c1-23-14-8-2-11(3-9-14)15-10-16(20-19-15)17(22)18-12-4-6-13(21)7-5-12/h2-3,8-10,12-13,21H,4-7H2,1H3,(H,18,22)(H,19,20)/t12-,13-
• InChIKey: GSHPGXXIYYLMLB-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.5596346
• LogD (pH = 7.4): 1.556001
• Log P: 1.5597037
• Molar Refractivity: 87.5091 cm^3
• Polarizability: 34.37777 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.456595
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.51
• LOG S: -1.94
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3