(2S,4S)-4-amino-N-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 613985
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)Cn1cccn1)N
• InChI: InChI=1S/C17H21N5O2/c1-19-16(23)15-9-14(18)11-22(15)17(24)13-5-2-4-12(8-13)10-21-7-3-6-20-21/h2-8,14-15H,9-11,18H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: FQINMGSRWMNNFU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.48
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.49

JChem

• Molar Refractivity: 101.511 cm^3
• Polarizability: 34.39237 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.194555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2583017
• LogD (pH = 7.4): -2.056117
• Log P: -0.31853747