3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 700127
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c(c1C)C)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H28N4O3S/c1-10(2)13-8-20(24(5,22)23)9-15(13)17-16(21)7-6-14-11(3)12(4)18-19-14/h10,13,15H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1
• InChIKey: JTODEROANJSVNO-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26283073
• LogD (pH = 7.4): 0.26306674
• Log P: 0.26306975
• Molar Refractivity: 94.1639 cm^3
• Polarizability: 36.76187 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.81
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5