N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 838672
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(S(=O)(=O)C)C2)C(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-6-7-19-8-14(12(4)18-19)16(21)17-15-10-20(24(5,22)23)9-13(15)11(2)3/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15+/m1/s1
• InChIKey: YWLOLOSXOQCERB-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3856781
• LogD (pH = 7.4): 0.38581166
• Log P: 0.38581362
• Molar Refractivity: 104.8245 cm^3
• Polarizability: 36.555588 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.37
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5