1-[3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 787854
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCn2nccc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCn1cccn1
• InChI: InChI=1S/C24H30N4O2/c29-23(18-27-13-9-21-6-1-2-7-22(21)17-27)19-30-24-8-3-5-20(15-24)16-25-11-14-28-12-4-10-26-28/h1-8,10,12,15,23,25,29H,9,11,13-14,16-19H2
• InChIKey: IYRZNLNXGVCSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-({[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8530748
• LogD (pH = 7.4): 0.4302522
• Log P: 2.7561755
• Molar Refractivity: 130.6654 cm^3
• Polarizability: 46.362892 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.91
• LOG S: -3.42
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 10