3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 498496
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: c1(nonc1C)C1N(Cc2c(c3c(cc(cc3)OC)F)n[nH]c2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H20FN5O2/c1-11-17(23-26-22-11)16-4-3-7-24(16)10-12-9-20-21-18(12)14-6-5-13(25-2)8-15(14)19/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,20,21)
• InChIKey: VSGBRYRPGOWBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.028285
• LogD (pH = 7.4): 2.2761095
• Log P: 2.3808472
• Molar Refractivity: 96.0707 cm^3
• Polarizability: 36.751877 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -2.45
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4