(2R)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 546436
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@@H](C(=O)N)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC[C@@H]1C(=O)N)C
• InChI: InChI=1S/C13H20N4O/c1-3-6-17-9-11(10(2)15-17)8-16-7-4-5-12(16)13(14)18/h3,9,12H,1,4-8H2,2H3,(H2,14,18)/t12-/m1/s1
• InChIKey: SGUCPVIRBLEZPL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2R)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.861132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1880715
• LogD (pH = 7.4): 0.2894093
• Log P: 0.49391708
• Molar Refractivity: 82.4514 cm^3
• Polarizability: 27.23208 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -1.48
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5