(3R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 412149
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@@H](CC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC[C@H](C1)O)CC(C)C
• InChI: InChI=1S/C14H23N3O2/c1-4-17-13(8-11(15-17)7-10(2)3)14(19)16-6-5-12(18)9-16/h8,10,12,18H,4-7,9H2,1-3H3/t12-/m1/s1
• InChIKey: PVJVNYYPSFUECC-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7974221
• LogD (pH = 7.4): 0.7975
• Log P: 0.797501
• Molar Refractivity: 85.6862 cm^3
• Polarizability: 28.141745 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.55
• LOG S: -1.98
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4