[(2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 555727
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1(ncc(c1)CN1C[C@@H](C[C@H]1CO)N(C)C)c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cnn(c1)c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-14-5-4-6-16(7-14)22-11-15(9-19-22)10-21-12-17(20(2)3)8-18(21)13-23/h4-7,9,11,17-18,23H,8,10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: KLPSGVKBLWPZPQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5057743
• LogD (pH = 7.4): 0.03751472
• Log P: 1.8503939
• Molar Refractivity: 94.5518 cm^3
• Polarizability: 36.861027 Å^3
• Polar Surface Area: 44.53 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: 2.22
• LOG S: -2.38
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5