[(2S,4R)-4-(dimethylamino)-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 508151
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-4-7-18-13(5-6-15-18)14(20)17-9-11(16(2)3)8-12(17)10-19/h5-6,11-12,19H,4,7-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: MRORKSREWKMQDW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-(2-propylpyrazole-3-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0397925
• LogD (pH = 7.4): -1.2883997
• Log P: -0.16505878
• Molar Refractivity: 89.5315 cm^3
• Polarizability: 29.749554 Å^3
• Polar Surface Area: 61.6 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: 0.37
• LOG S: -1.56
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5