3-{[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 340362
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: [nH]1c(n[nH]c1=O)CN(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C23H29N5O3/c1-27(15-22-24-23(30)26-25-22)12-19-8-4-5-9-21(19)31-16-20(29)14-28-11-10-17-6-2-3-7-18(17)13-28/h2-9,20,29H,10-16H2,1H3,(H2,24,25,26,30)
• InChIKey: YRNHSJPOHBKAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.603192
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.92242616
• LogD (pH = 7.4): 1.1987821
• Log P: 1.5489217
• Molar Refractivity: 119.5742 cm^3
• Polarizability: 46.060165 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.0
• LOG S: -2.17
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 9