(3S,4S)-4-(dimethylamino)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 393491
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](C1)O)N(C)C)C(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C13H24N4O/c1-10(2)17-7-11(5-14-17)6-16-8-12(15(3)4)13(18)9-16/h5,7,10,12-13,18H,6,8-9H2,1-4H3/t12-,13-/m0/s1
• InChIKey: WETLUFYYGBEPAT-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8067567
• LogD (pH = 7.4): -1.1706612
• Log P: 0.39243734
• Molar Refractivity: 84.3543 cm^3
• Polarizability: 28.409683 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: 0.51
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4