(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 710334
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(n2nccc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H27N5O/c1-21-9-11-23(12-10-21)18-14-22(15-19(18)25)13-16-3-5-17(6-4-16)24-8-2-7-20-24/h2-8,18-19,25H,9-15H2,1H3/t18-,19-/m0/s1
• InChIKey: KIFOFWXTBYEJHL-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8528652
• LogD (pH = 7.4): -0.6316172
• Log P: 1.1241324
• Molar Refractivity: 100.6953 cm^3
• Polarizability: 39.572845 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -0.23
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 4