[(2S)-1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 532950
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O2/c1-14-7-8-19(26-14)20-15(11-23-9-3-6-18(23)13-25)12-24(22-20)17-5-2-4-16(21)10-17/h2,4-5,7-8,10,12,18,25H,3,6,9,11,13H2,1H3/t18-/m0/s1
• InChIKey: IAKBMWLTDZBUMW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30676255
• LogD (pH = 7.4): 2.051402
• Log P: 3.2115092
• Molar Refractivity: 98.9871 cm^3
• Polarizability: 39.10893 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -4.11
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 5