N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 700050
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C17H23N5O2/c1-3-15-18-17(20-21(15)2)19-16(24)13-6-4-5-12(9-13)10-22-8-7-14(23)11-22/h4-6,9,14,23H,3,7-8,10-11H2,1-2H3,(H,19,20,24)/t14-/m0/s1
• InChIKey: AHVAXSATRIDBDE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8157262
• LogD (pH = 7.4): 0.92529094
• Log P: 1.5083543
• Molar Refractivity: 106.0842 cm^3
• Polarizability: 34.867493 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.55
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5