(2S,4R)-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 406973
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCn1nccc1C)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)CCn1nccc1C
• InChI: InChI=1S/C19H31N5O2/c1-5-14(3)12-23-13-16(11-17(23)19(26)20-6-2)22-18(25)8-10-24-15(4)7-9-21-24/h5,7,9,16-17H,6,8,10-13H2,1-4H3,(H,20,26)(H,22,25)/b14-5+/t16-,17+/m1/s1
• InChIKey: VJIBOAVXILWNNC-IIULLKHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-[3-(5-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9823284
• LogD (pH = 7.4): 0.37945515
• Log P: 0.5239702
• Molar Refractivity: 114.6153 cm^3
• Polarizability: 39.50123 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.6
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8