(2S,4S)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 397321
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: n1(nc(cc1C)C)CC(=O)N[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H31N5O2/c1-6-20-19(26)17-10-16(11-23(17)8-7-13(2)3)21-18(25)12-24-15(5)9-14(4)22-24/h7,9,16-17H,6,8,10-12H2,1-5H3,(H,20,26)(H,21,25)/t16-,17-/m0/s1
• InChIKey: PVDHGVBGONEKPP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[2-(3,5-dimethylpyrazol-1-yl)acetamido]-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-{[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90115625
• LogD (pH = 7.4): 0.32133526
• Log P: 0.4183276
• Molar Refractivity: 114.5074 cm^3
• Polarizability: 39.421524 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: 1.19
• LOG S: -2.85
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7