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

• ChemBase ID: 537924
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCCN2c3c(CCC2)cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(18-10-3-2-9-17(18)20-23-15-24-25-20)22-12-6-14-26-13-5-8-16-7-1-4-11-19(16)26/h1-4,7,9-11,15H,5-6,8,12-14H2,(H,22,27)(H,23,24,25)
• InChIKey: IWYORQWXWRWDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2068162
• LogD (pH = 7.4): 3.4778717
• Log P: 3.4986188
• Molar Refractivity: 119.5993 cm^3
• Polarizability: 40.344395 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.06
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6