N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 653008
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4O3S/c1-11-4-6-18(27-11)14-9-24(10-17(14)21-13(3)25)20(26)16-8-15(22-23-16)19-7-5-12(2)28-19/h4-8,14,17H,9-10H2,1-3H3,(H,21,25)(H,22,23)/t14-,17-/m1/s1
• InChIKey: USVIOFAAJCSGMW-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-4-(5-methyl-2-furyl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.96317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8995292
• LogD (pH = 7.4): 1.8882549
• Log P: 1.8996798
• Molar Refractivity: 107.0105 cm^3
• Polarizability: 41.132843 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -3.15
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4