(2S,4R)-4-amino-N-ethyl-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 329034
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1n1cccn1)N
• InChI: InChI=1S/C17H21N5O2/c1-2-19-16(23)15-10-12(18)11-21(15)17(24)13-6-3-4-7-14(13)22-9-5-8-20-22/h3-9,12,15H,2,10-11,18H2,1H3,(H,19,23)/t12-,15+/m1/s1
• InChIKey: NPTMJZLHCNTZDO-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9679413
• LogD (pH = 7.4): -1.7658226
• Log P: -0.028244192
• Molar Refractivity: 91.1053 cm^3
• Polarizability: 35.142853 Å^3
• Polar Surface Area: 93.25 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: 0.68
• LOG S: -2.17
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4