3-chloro-N-[3-(cyclohexyloxy)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 470353
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: c12n(nc(c1Cl)C(=O)NCCCOC1CCCCC1)cc(cn2)C
• Canonical SMILES: O=C(c1nn2c(c1Cl)ncc(c2)C)NCCCOC1CCCCC1
• InChI: InChI=1S/C17H23ClN4O2/c1-12-10-20-16-14(18)15(21-22(16)11-12)17(23)19-8-5-9-24-13-6-3-2-4-7-13/h10-11,13H,2-9H2,1H3,(H,19,23)
• InChIKey: JKLNCLWCCGWREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[3-(cyclohexyloxy)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[3-(cyclohexyloxy)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-N-[3-(cyclohexyloxy)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.191498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0428593
• LogD (pH = 7.4): 3.042798
• Log P: 3.04286
• Molar Refractivity: 104.1458 cm^3
• Polarizability: 35.51613 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.06
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6