N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

• ChemBase ID: 529631
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C2CCCC2)c(c3)C)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc(C)c(c2)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(21-11-22-25)15-9-18(26)23-17-10-16(12(2)8-14(15)17)24-20(27)13-6-4-5-7-13/h8,10-11,13,15H,3-7,9H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ZWHMBODSJGMYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclopentanecarboxamide
• Synonyms: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5771673
• LogD (pH = 7.4): 2.5772321
• Log P: 2.5772333
• Molar Refractivity: 117.6123 cm^3
• Polarizability: 38.737846 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.81
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4