1,5-dimethyl-2-phenyl-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 568280
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CN1CCCC(C1)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C26H32N4O/c1-20-25(26(31)30(27(20)2)23-11-4-3-5-12-23)19-28-15-8-13-24(18-28)29-16-14-21-9-6-7-10-22(21)17-29/h3-7,9-12,24H,8,13-19H2,1-2H3
• InChIKey: BUDJSXQMAIQOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.018871853
• LogD (pH = 7.4): 1.6755812
• Log P: 3.2910683
• Molar Refractivity: 127.4279 cm^3
• Polarizability: 48.605682 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -2.71
• Polar Surface Area: 33.41 Å^2
• Rotatable Bonds: 4