N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 586361
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CC(NC(=O)c2c(c3nc[nH]n3)cccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H25N5O2/c26-18-11-14(12-25(18)15-7-3-1-2-4-8-15)23-20(27)17-10-6-5-9-16(17)19-21-13-22-24-19/h5-6,9-10,13-15H,1-4,7-8,11-12H2,(H,23,27)(H,21,22,24)
• InChIKey: PZDNQUVXPFBREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.65
• LOG S: -3.29
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.3742127
• LogD (pH = 7.4): 2.358872
• Log P: 2.3744514
• Molar Refractivity: 114.0217 cm^3
• Polarizability: 39.380394 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.829017
• H Acceptors: 4
• H Donor: 2