1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase ID: 708813
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H26N6O2/c1-13-20-18-16(8-5-9-25(18)22-13)21-19(27)23(2)11-14-10-17(26)24(12-14)15-6-3-4-7-15/h5,8-9,14-15H,3-4,6-7,10-12H2,1-2H3,(H,21,27)
• InChIKey: OKGZUBSUUPTANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• Synonyms: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8072858
• LogD (pH = 7.4): 1.8073503
• Log P: 1.8074303
• Molar Refractivity: 114.3172 cm^3
• Polarizability: 38.381214 Å^3
• Polar Surface Area: 82.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.41
• Polar Surface Area: 82.84 Å^2
• Rotatable Bonds: 4