(3S,4S)-4-(morpholin-4-yl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 385761
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2ccccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c24-18-12-23(11-17(18)22-6-8-26-9-7-22)19(25)16-10-14(20-21-16)13-27-15-4-2-1-3-5-15/h1-5,10,17-18,24H,6-9,11-13H2,(H,20,21)/t17-,18-/m0/s1
• InChIKey: QAOLGZINAZWAFS-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-morpholin-4-yl-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.040139474
• LogD (pH = 7.4): 0.49484175
• Log P: 0.50612676
• Molar Refractivity: 99.9558 cm^3
• Polarizability: 38.24537 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.8
• LOG S: -1.69
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 5