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

• ChemBase ID: 421923
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(21-9-3-7-19(17-21)18-27-16-6-13-25-27)24-12-5-15-26-14-4-10-20-8-1-2-11-22(20)26/h1-3,6-9,11,13,16-17H,4-5,10,12,14-15,18H2,(H,24,28)
• InChIKey: DFHCDYHTUOVOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3626518
• LogD (pH = 7.4): 3.6488771
• Log P: 3.654077
• Molar Refractivity: 124.8427 cm^3
• Polarizability: 42.302692 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -4.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7