1-methyl-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase ID: 828420
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: c1(NC(=O)N(Cc2nc(no2)c2ccncc2)C)c2c(nn1C)CCC2
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C17H19N7O2/c1-23(10-14-19-15(22-26-14)11-6-8-18-9-7-11)17(25)20-16-12-4-3-5-13(12)21-24(16)2/h6-9H,3-5,10H2,1-2H3,(H,20,25)
• InChIKey: LTAQFVCJMUOFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-methyl-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• Synonyms: N-methyl-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5340992
• LogD (pH = 7.4): 1.5349919
• Log P: 1.5350035
• Molar Refractivity: 117.8151 cm^3
• Polarizability: 35.53501 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.2
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4