(4aS,8aS)-2-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 795615
• Molecular Formular: C19H24ClN3O
• Molecular Mass: 345.86636
• Monoisotopic Mass: 345.16079008
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H24ClN3O/c20-17-6-4-14(5-7-17)18-15(11-21-22-18)12-23-10-9-19(24)8-2-1-3-16(19)13-23/h4-7,11,16,24H,1-3,8-10,12-13H2,(H,21,22)/t16-,19-/m0/s1
• InChIKey: VIDKKUXUWJZLNW-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19025725
• LogD (pH = 7.4): 1.7355089
• Log P: 3.4372718
• Molar Refractivity: 97.9588 cm^3
• Polarizability: 39.052612 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.29
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3