(2S,4S)-4-amino-N-methyl-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 407068
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)n1cccn1)N
• InChI: InChI=1S/C17H23N5O/c1-12-8-15(22-7-3-6-20-22)5-4-13(12)10-21-11-14(18)9-16(21)17(23)19-2/h3-8,14,16H,9-11,18H2,1-2H3,(H,19,23)/t14-,16-/m0/s1
• InChIKey: QDTHYMKMXBDPLM-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.705709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6074243
• LogD (pH = 7.4): -1.1861367
• Log P: 0.7717736
• Molar Refractivity: 91.0688 cm^3
• Polarizability: 35.59307 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.37
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4