N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 845118
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: c1(nn(cc1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccn(n1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-5-12-10-19(8-9-23(3,21)22)11-14(12)16-15(20)13-6-7-18(2)17-13/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,16,20)/t12-,14-/m0/s1
• InChIKey: UIRYRFACYZVACP-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1994802
• LogD (pH = 7.4): -0.17977884
• Log P: -0.123727635
• Molar Refractivity: 100.836 cm^3
• Polarizability: 35.180553 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.38
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7