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

• ChemBase ID: 542273
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-22-7-9-24(10-8-22)17-13-23(14-18(17)25)12-16-11-20-21-19(16)15-5-3-2-4-6-15/h11,15,17-18,25H,2-10,12-14H2,1H3,(H,20,21)/t17-,18-/m0/s1
• InChIKey: SWVSHXNCJXYYTG-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9469829
• LogD (pH = 7.4): 0.28300115
• Log P: 1.5873703
• Molar Refractivity: 101.8147 cm^3
• Polarizability: 39.529957 Å^3
• Polar Surface Area: 58.63 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: 0.19
• LOG S: -0.89
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 4