(2S,4R)-4-(4-{[(4-cyanophenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 517362
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: n1n(cc(n1)CNC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H19N7O2/c1-19-17(26)15-6-14(9-20-15)24-10-13(22-23-24)8-21-16(25)12-4-2-11(7-18)3-5-12/h2-5,10,14-15,20H,6,8-9H2,1H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1
• InChIKey: WRSSGBPUAPLWOE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-{[(4-cyanophenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-{[(4-cyanophenyl)formamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(4-{[(4-cyanobenzoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202864
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6348135
• LogD (pH = 7.4): -2.2419755
• Log P: -0.5529409
• Molar Refractivity: 104.9453 cm^3
• Polarizability: 35.468037 Å^3
• Polar Surface Area: 124.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.59
• LOG S: -1.99
• Polar Surface Area: 124.73 Å^2
• Rotatable Bonds: 5