3-(1H-pyrazol-1-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]benzamide

• ChemBase ID: 353653
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(20-8-3-6-18(16-20)17-26-14-5-11-24-26)23-12-15-25-13-4-9-19-7-1-2-10-21(19)25/h1-3,5-8,10-11,14,16H,4,9,12-13,15,17H2,(H,23,27)
• InChIKey: BBKZOPJBSQMMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.547202
• LogD (pH = 7.4): 3.5934942
• Log P: 3.5941172
• Molar Refractivity: 119.9773 cm^3
• Polarizability: 40.45912 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -4.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6