6-[3-(butylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 686390
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(cnn1cc(cn2)c1cc(C(=O)NCCCC)ccc1)C(=O)N
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1cnc2n(c1)ncc2C(=O)N
• InChI: InChI=1S/C18H19N5O2/c1-2-3-7-20-18(25)13-6-4-5-12(8-13)14-9-21-17-15(16(19)24)10-22-23(17)11-14/h4-6,8-11H,2-3,7H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: BHGKOEDOLRXOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(butylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[3-(butylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-{3-[(butylamino)carbonyl]phenyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5490501
• LogD (pH = 7.4): 1.5490581
• Log P: 1.5490537
• Molar Refractivity: 105.8369 cm^3
• Polarizability: 36.37415 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.93
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 6