(2S,4R)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 828117
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CCc1n[nH]c(c1C)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1n[nH]c(c1C)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-23(7-2)18(25)16-10-14(11-22(16)5)19-17(24)9-8-15-12(3)13(4)20-21-15/h14,16H,6-11H2,1-5H3,(H,19,24)(H,20,21)/t14-,16+/m1/s1
• InChIKey: ZJRFZLDJSBMNER-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.26
• LOG S: -3.28
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.2143058
• LogD (pH = 7.4): 0.2036673
• Log P: 0.3741903
• Molar Refractivity: 99.6684 cm^3
• Polarizability: 37.82934 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.409771
• H Acceptors: 4
• H Donor: 2