1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 329844
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-13(2)23(21-12)15-7-8-22(11-15)19(24)16-10-14-5-4-6-17(14)20-18(16)25-3/h9-10,15H,4-8,11H2,1-3H3
• InChIKey: ORYLYMNQPFKNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8773674
• LogD (pH = 7.4): 1.8806262
• Log P: 1.8806679
• Molar Refractivity: 107.3072 cm^3
• Polarizability: 36.007336 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.66
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3