N-cyclopentyl-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}butanediamide

• ChemBase ID: 655308
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(ncnc1)c1c(CNC(=O)CCC(=O)NC2CCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncn1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H23N5O2/c24-17(9-10-18(25)22-15-6-2-3-7-15)20-11-14-5-1-4-8-16(14)23-13-19-12-21-23/h1,4-5,8,12-13,15H,2-3,6-7,9-11H2,(H,20,24)(H,22,25)
• InChIKey: XBHGTXVSSHVXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}succinamide
• Synonyms: N-cyclopentyl-N'-[2-(1H-1,2,4-triazol-1-yl)benzyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9133605
• LogD (pH = 7.4): 0.91345656
• Log P: 0.9134578
• Molar Refractivity: 95.5364 cm^3
• Polarizability: 36.62762 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.97
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7