N-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 769685
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n12c(cc(nc1ccn2)CCC)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: CCCc1cc(NC2CCc3c(C2)cn[nH]3)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6/c1-2-3-12-9-16(22-15(19-12)6-7-18-22)20-13-4-5-14-11(8-13)10-17-21-14/h6-7,9-10,13,20H,2-5,8H2,1H3,(H,17,21)
• InChIKey: KXAJKGVLVVGQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• Synonyms: 5-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1167421
• LogD (pH = 7.4): 2.1171474
• Log P: 2.1171527
• Molar Refractivity: 97.7074 cm^3
• Polarizability: 31.853094 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -3.95
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4