3-(3-fluorophenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 747686
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21FN4O/c22-18-7-3-6-16(12-18)20-19(13-24-25-20)21(27)23-9-11-26-10-8-15-4-1-2-5-17(15)14-26/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)
• InChIKey: ZFSWEYGYQQIIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.689834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1807684
• LogD (pH = 7.4): 2.8690217
• Log P: 3.31053
• Molar Refractivity: 104.6424 cm^3
• Polarizability: 40.093292 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -4.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5