N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 703742
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCC[C@H]2NCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C15H19N5O/c21-15(17-9-7-13-2-1-8-16-13)12-5-3-11(4-6-12)14-18-10-19-20-14/h3-6,10,13,16H,1-2,7-9H2,(H,17,21)(H,18,19,20)/t13-/m0/s1
• InChIKey: KMYOCEGOAXAKCM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.288207
• LogD (pH = 7.4): -2.1082177
• Log P: -0.6264644
• Molar Refractivity: 93.1067 cm^3
• Polarizability: 31.205915 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.18
• LOG S: -2.29
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5