[(2S,4R)-4-(dimethylamino)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 639361
• 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)cc(n[nH]1)C(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1[nH]nc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)12-6-13(16-15-12)14(20)18-7-10(17(3)4)5-11(18)8-19/h6,9-11,19H,5,7-8H2,1-4H3,(H,15,16)/t10-,11+/m1/s1
• InChIKey: AWWRJVYRMUMRHO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.740522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6678267
• LogD (pH = 7.4): -0.91830933
• Log P: 0.0154384
• Molar Refractivity: 78.8358 cm^3
• Polarizability: 29.749556 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -1.77
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4