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

• ChemBase ID: 577621
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C25H32N4O2/c1-27(15-21-13-26-28(2)16-21)14-20-6-5-9-25(12-20)31-19-24(30)18-29-11-10-22-7-3-4-8-23(22)17-29/h3-9,12-13,16,24,30H,10-11,14-15,17-19H2,1-2H3
• InChIKey: RTLNTHAGLGCOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.709293
• LogD (pH = 7.4): 1.7649246
• Log P: 3.0619757
• Molar Refractivity: 136.4837 cm^3
• Polarizability: 48.203 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -3.16
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9