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

• ChemBase ID: 741226
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1(c2c(C(=O)NCC[C@H]3NCCC3)cccc2)cnnc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C15H19N5O/c21-15(17-9-7-12-4-3-8-16-12)13-5-1-2-6-14(13)20-10-18-19-11-20/h1-2,5-6,10-12,16H,3-4,7-9H2,(H,17,21)/t12-/m0/s1
• InChIKey: SESWBACKFWBCJB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -3.2294264
• LogD (pH = 7.4): -3.1357286
• Log P: 0.011395868
• Molar Refractivity: 92.9987 cm^3
• Polarizability: 31.21608 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.259378
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.37
• LOG S: -1.6
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4