(1r,4r)-4-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol

• ChemBase ID: 586781
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CN[C@@H]1CC[C@H](CC1)O)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C23H26ClN3O2/c1-29-20-12-8-18(9-13-20)27-15-16(14-25-17-6-10-19(28)11-7-17)23(26-27)21-4-2-3-5-22(21)24/h2-5,8-9,12-13,15,17,19,25,28H,6-7,10-11,14H2,1H3/t17-,19-
• InChIKey: LHEJQCRZQOGWLY-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3203973
• LogD (pH = 7.4): 2.318645
• Log P: 4.509414
• Molar Refractivity: 116.3836 cm^3
• Polarizability: 47.07024 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: 4.03
• LOG S: -5.05
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5