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

• ChemBase ID: 662646
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCc1cnn(c1)C
• InChI: InChI=1S/C24H30N4O2/c1-27-15-20(14-26-27)13-25-12-19-5-4-8-24(11-19)30-18-23(29)17-28-10-9-21-6-2-3-7-22(21)16-28/h2-8,11,14-15,23,25,29H,9-10,12-13,16-18H2,1H3
• InChIKey: IWYFVXYCABRSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.653053
• LogD (pH = 7.4): 0.8204665
• Log P: 2.6789277
• Molar Refractivity: 131.189 cm^3
• Polarizability: 46.358906 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -3.64
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9