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

• ChemBase ID: 531175
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCOCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H24N4O3/c1-2-3-11-8-12(17-16-11)15(21)19-9-13(14(20)10-19)18-4-6-22-7-5-18/h8,13-14,20H,2-7,9-10H2,1H3,(H,16,17)/t13-,14-/m0/s1
• InChIKey: SKYOQRFFVIEVKY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-(5-propyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-morpholinyl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.765213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70810485
• LogD (pH = 7.4): -0.18508275
• Log P: -0.17005071
• Molar Refractivity: 83.0714 cm^3
• Polarizability: 31.588787 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.85
• LOG S: -1.18
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4