(2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 753719
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-21-20(27)18-11-16(14-25(18)17-7-5-4-6-8-17)23-19(26)10-9-15-12-22-24(2)13-15/h12-13,16-18H,3-11,14H2,1-2H3,(H,21,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: NRKKXHXVGVWREK-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.275056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3895104
• LogD (pH = 7.4): 0.3798431
• Log P: 1.1297542
• Molar Refractivity: 116.4862 cm^3
• Polarizability: 40.856354 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7