N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 770339
• Molecular Formular: C20H18N8
• Molecular Mass: 370.41052
• Monoisotopic Mass: 370.16544262
• SMILES: n12c(nc(cc1NCCCn1nnc3c1cccc3)c1ccncc1)ccn2
• Canonical SMILES: n1ccc(cc1)c1cc(NCCCn2nnc3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C20H18N8/c1-2-5-18-16(4-1)25-26-27(18)13-3-9-22-20-14-17(15-6-10-21-11-7-15)24-19-8-12-23-28(19)20/h1-2,4-8,10-12,14,22H,3,9,13H2
• InChIKey: SVDCUOKXAMXDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3345413
• LogD (pH = 7.4): 2.3437195
• Log P: 2.343838
• Molar Refractivity: 127.9985 cm^3
• Polarizability: 42.07769 Å^3
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -5.02
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 6