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

• ChemBase ID: 672791
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCN2c3c(CCC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c26-21(18-9-7-16(8-10-18)19-11-12-23-24-19)22-13-15-25-14-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-12H,3,5,13-15H2,(H,22,26)(H,23,24)
• InChIKey: OADWYBQZIPDOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7321029
• LogD (pH = 7.4): 3.7784202
• Log P: 3.7790437
• Molar Refractivity: 104.9129 cm^3
• Polarizability: 40.07618 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: 2
• H Donor: 2
• Log P: 3.24
• LOG S: -4.49
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5