2-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 370669
• Molecular Formular: C26H22FN5O
• Molecular Mass: 439.4841832
• Monoisotopic Mass: 439.18083857
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C26H22FN5O/c1-15-13-16(2)32-23(28-15)14-22(30-32)26(33)31-12-11-20-19-5-3-4-6-21(19)29-24(20)25(31)17-7-9-18(27)10-8-17/h3-10,13-14,25,29H,11-12H2,1-2H3
• InChIKey: HDRSNUUOCPDEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 2-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3778095
• LogD (pH = 7.4): 4.377814
• Log P: 4.377814
• Molar Refractivity: 135.4 cm^3
• Polarizability: 47.579254 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -7.12
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2