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

• ChemBase ID: 402356
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCc2c[nH]nc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C25H32N4O2/c1-28(11-9-21-14-26-27-15-21)16-20-5-4-8-25(13-20)31-19-24(30)18-29-12-10-22-6-2-3-7-23(22)17-29/h2-8,13-15,24,30H,9-12,16-19H2,1H3,(H,26,27)
• InChIKey: FKVYXTYGKKSQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5762665
• LogD (pH = 7.4): 0.7866032
• Log P: 3.226961
• Molar Refractivity: 126.0227 cm^3
• Polarizability: 48.209133 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -3.08
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 10