3-(2-methylphenyl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol

• ChemBase ID: 347976
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H24N4O/c1-14(2)17-12-19(24-18(22-17)8-10-21-24)23-11-9-20(25,13-23)16-7-5-4-6-15(16)3/h4-8,10,12,14,25H,9,11,13H2,1-3H3
• InChIKey: VGKCWCIDBVTDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(2-methylphenyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.644918
• LogD (pH = 7.4): 3.644962
• Log P: 3.6449628
• Molar Refractivity: 109.6507 cm^3
• Polarizability: 37.576977 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.06
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3