(2S,4S)-4-(4-{[1-(2-chloro-5-fluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 488199
• Molecular Formular: C17H20ClFN6O2
• Molecular Mass: 394.8311032
• Monoisotopic Mass: 394.13202981
• SMILES: n1n(cc(n1)CN(C(=O)c1c(ccc(c1)F)Cl)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)c1cc(F)ccc1Cl)C
• InChI: InChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15-/m0/s1
• InChIKey: VDROKNONQLFWTQ-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{[1-(2-chloro-5-fluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-{[1-(2-chloro-5-fluorophenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(4-{[(2-chloro-5-fluorobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.520457
• LogD (pH = 7.4): -1.127557
• Log P: 0.5613856
• Molar Refractivity: 109.1416 cm^3
• Polarizability: 37.133194 Å^3
• Polar Surface Area: 92.15 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: -0.67
• LOG S: -2.82
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5