N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 764958
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C19H25N5O3/c1-12-15(10-20-16-9-17(25)22-24(12)16)19(27)21-13-8-18(26)23(11-13)14-6-4-2-3-5-7-14/h9-10,13-14H,2-8,11H2,1H3,(H,21,27)(H,22,25)
• InChIKey: USFKFIZPTCWDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.380322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.102810666
• LogD (pH = 7.4): 0.065621644
• Log P: 0.10369438
• Molar Refractivity: 110.3051 cm^3
• Polarizability: 37.873066 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.59
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 3