1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 754159
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H19N5O2/c1-21-9-10-23-18(21)15(12-20-23)17(25)19-11-13-4-6-14(7-5-13)22-8-2-3-16(22)24/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,19,25)
• InChIKey: MWRLQELANUJPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: 1-methyl-N-[4-(2-oxopyrrolidin-1-yl)benzyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2129104
• LogD (pH = 7.4): 1.21291
• Log P: 1.2129107
• Molar Refractivity: 104.1132 cm^3
• Polarizability: 34.87454 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.19
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 4