2-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 533199
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC1c1ccccn1)Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-12-10-15(22-25-12)17-13(18(19)23(2)21-17)11-24-9-5-7-16(24)14-6-3-4-8-20-14/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3
• InChIKey: ZCRXKUWHUSCLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.698764
• LogD (pH = 7.4): 2.7836046
• Log P: 2.850617
• Molar Refractivity: 108.5137 cm^3
• Polarizability: 38.21302 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -0.37
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4