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

• ChemBase ID: 743108
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(c2c(CNC(=O)CCc3cn(nc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-26-15-17(13-25-26)8-9-21(28)24-14-19-7-4-11-23-22(19)27-12-10-18-5-2-3-6-20(18)16-27/h2-7,11,13,15H,8-10,12,14,16H2,1H3,(H,24,28)
• InChIKey: JMGLINLTURCJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.344552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2115066
• LogD (pH = 7.4): 2.852078
• Log P: 2.87382
• Molar Refractivity: 122.7089 cm^3
• Polarizability: 41.609863 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -5.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6