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

• ChemBase ID: 841879
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H32N4O2/c1-2-29-16-21(15-27-29)14-26-13-20-6-5-9-25(12-20)31-19-24(30)18-28-11-10-22-7-3-4-8-23(22)17-28/h3-9,12,15-16,24,26,30H,2,10-11,13-14,17-19H2,1H3
• InChIKey: OIZXIMDHAYLGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(1-ethyl-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-ethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[(1-ethyl-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): -2.2947447
• LogD (pH = 7.4): 1.1792367
• Log P: 3.0357356
• Molar Refractivity: 135.9376 cm^3
• Polarizability: 48.202896 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: 2.37
• LOG S: -4.01
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9