3-cyclopropyl-5-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole

• ChemBase ID: 331056
• Molecular Formular: C24H20F2N4O
• Molecular Mass: 418.4386064
• Monoisotopic Mass: 418.16051772
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1)F
• InChI: InChI=1S/C24H20F2N4O/c25-14-7-8-18(26)17(11-14)23-22-16(15-3-1-2-4-19(15)27-22)9-10-30(23)24(31)21-12-20(28-29-21)13-5-6-13/h1-4,7-8,11-13,23,27H,5-6,9-10H2,(H,28,29)
• InChIKey: IRHGBFHKBLAKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-5-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• Synonyms: 2-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2592425
• LogD (pH = 7.4): 4.2570996
• Log P: 4.2593584
• Molar Refractivity: 114.0872 cm^3
• Polarizability: 43.183506 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.36
• LOG S: -7.08
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3