(1r,4r)-4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol

• ChemBase ID: 351989
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CN[C@@H]1CC[C@H](CC1)O)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN[C@@H]1CC[C@H](CC1)O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-9-5-6-17(14-22)23-18(15-24-19-10-12-21(27)13-11-19)16-26(25-23)20-7-3-2-4-8-20/h2-9,14,16,19,21,24,27H,10-13,15H2,1H3/t19-,21-
• InChIKey: MRPUVECAIZKBFV-XUTJKUGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7161199
• LogD (pH = 7.4): 1.7127938
• Log P: 3.9053695
• Molar Refractivity: 111.5788 cm^3
• Polarizability: 45.24372 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -4.73
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5