3-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase ID: 355369
• Molecular Formular: C21H18ClFN4
• Molecular Mass: 380.8458232
• Monoisotopic Mass: 380.1204025
• SMILES: c12C(N(Cc3n[nH]cc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1)Cl
• InChI: InChI=1S/C21H18ClFN4/c22-16-5-3-6-17(23)19(16)21-20-15(14-4-1-2-7-18(14)25-20)9-11-27(21)12-13-8-10-24-26-13/h1-8,10,21,25H,9,11-12H2,(H,24,26)
• InChIKey: ZXUVVYHMGGODJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-{[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.606127
• LogD (pH = 7.4): 4.6143045
• Log P: 4.61441
• Molar Refractivity: 105.9561 cm^3
• Polarizability: 41.11998 Å^3
• Polar Surface Area: 47.71 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: 4.53
• LOG S: -4.82
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3