2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 825366
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-12-17(2)27(25-16)15-21(28)24-13-19-8-5-10-23-22(19)26-11-9-18-6-3-4-7-20(18)14-26/h3-8,10,12H,9,11,13-15H2,1-2H3,(H,24,28)
• InChIKey: HUNUYXGEQPEPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.935694
• LogD (pH = 7.4): 2.5786457
• Log P: 2.6004179
• Molar Refractivity: 122.6261 cm^3
• Polarizability: 41.53202 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.57
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5