(3S,4S)-4-(propan-2-yloxy)-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 649171
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C14H23N3O3/c1-4-5-10-6-11(16-15-10)14(19)17-7-12(18)13(8-17)20-9(2)3/h6,9,12-13,18H,4-5,7-8H2,1-3H3,(H,15,16)/t12-,13-/m0/s1
• InChIKey: RATPXZMYRISZFZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yloxy)-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-(5-propyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.764148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7560685
• LogD (pH = 7.4): 0.7543834
• Log P: 0.7562127
• Molar Refractivity: 76.1887 cm^3
• Polarizability: 28.943148 Å^3
• Polar Surface Area: 78.45 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: -0.74
• LOG S: -1.93
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5