N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 493305
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)8-15(16-19-10-20-23(16)3)22-18(25)13-9-12-6-4-5-7-14(12)21-17(13)24/h9-11,15H,4-8H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: RUAAEFPFCBSDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.954694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3314494
• LogD (pH = 7.4): 1.3313842
• Log P: 1.331492
• Molar Refractivity: 108.447 cm^3
• Polarizability: 36.136448 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.1
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5