N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 572438
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1[nH]nc(c1)c1ccsc1)C
• InChI: InChI=1S/C20H22N4OS/c1-23-11-15-6-4-3-5-14(15)9-17(23)12-24(2)20(25)19-10-18(21-22-19)16-7-8-26-13-16/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: DLAQRFPRONAXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0674704
• LogD (pH = 7.4): 2.7350285
• Log P: 2.983536
• Molar Refractivity: 105.9762 cm^3
• Polarizability: 41.02536 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.43
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4