N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 571807
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)Cl)C
• InChI: InChI=1S/C18H25ClN4O2/c1-5-15-14(18(19)22(4)21-15)9-23-8-13(16(10-23)20-12(3)24)17-7-6-11(2)25-17/h6-7,13,16H,5,8-10H2,1-4H3,(H,20,24)/t13-,16-/m1/s1
• InChIKey: GTURJZKJTMMVKT-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48105434
• LogD (pH = 7.4): 1.1259823
• Log P: 1.4416358
• Molar Refractivity: 109.3338 cm^3
• Polarizability: 37.55896 Å^3
• Polar Surface Area: 63.3 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: 2.11
• LOG S: -3.66
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5