(2S,4S)-4-(4-{2-[(2-chloropyridin-4-yl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 649945
• Molecular Formular: C16H19ClN6O3
• Molecular Mass: 378.81346
• Monoisotopic Mass: 378.12071618
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)O)C(NC(=O)c1cc(ncc1)Cl)(C)C
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1ccnc(c1)Cl)(C)C
• InChI: InChI=1S/C16H19ClN6O3/c1-16(2,20-14(24)9-3-4-18-13(17)5-9)12-8-23(22-21-12)10-6-11(15(25)26)19-7-10/h3-5,8,10-11,19H,6-7H2,1-2H3,(H,20,24)(H,25,26)/t10-,11-/m0/s1
• InChIKey: JZDUODRZLHWLJT-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{2-[(2-chloropyridin-4-yl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(4-{2-[(2-chloropyridin-4-yl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-(4-{1-[(2-chloroisonicotinoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4226934
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6891855
• LogD (pH = 7.4): -1.6895299
• Log P: -1.689175
• Molar Refractivity: 105.4212 cm^3
• Polarizability: 35.916843 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.12
• LOG S: -5.24
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 5