2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 565459
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O/c21-17-7-5-13(6-8-17)19-16(10-23-24-19)12-25-11-15-4-2-1-3-14(15)9-18(25)20(22)26/h1-8,10,18H,9,11-12H2,(H2,22,26)(H,23,24)
• InChIKey: WTHPLNDCZPOYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4623375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8409244
• LogD (pH = 7.4): 2.9670472
• Log P: 3.0419629
• Molar Refractivity: 98.843 cm^3
• Polarizability: 38.53071 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.09
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4