(2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 520040
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)c2cc(c3nc[nH]n3)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C17H22N6O2/c1-10(2)21-16(24)14-7-13(18)8-23(14)17(25)12-5-3-4-11(6-12)15-19-9-20-22-15/h3-6,9-10,13-14H,7-8,18H2,1-2H3,(H,21,24)(H,19,20,22)/t13-,14-/m0/s1
• InChIKey: KKUZYEAMZHIWTM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.712594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8016503
• LogD (pH = 7.4): -1.4695612
• Log P: -0.205788
• Molar Refractivity: 105.435 cm^3
• Polarizability: 36.112495 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.1
• LOG S: -2.07
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4