4-(3-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-4H-1,2,4-triazole

• ChemBase ID: 484453
• Molecular Formular: C20H16FN5O
• Molecular Mass: 361.3723432
• Monoisotopic Mass: 361.13388838
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)c1cc(n3cnnc3)ccc1)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H16FN5O/c21-14-4-5-18-16(9-14)17-10-25(7-6-19(17)24-18)20(27)13-2-1-3-15(8-13)26-11-22-23-12-26/h1-5,8-9,11-12,24H,6-7,10H2
• InChIKey: DTAKXFLGIYIRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1,2,4-triazole
• Synonyms: 8-fluoro-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7709404
• LogD (pH = 7.4): 1.7710745
• Log P: 1.7710763
• Molar Refractivity: 112.3074 cm^3
• Polarizability: 38.60027 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -3.11
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2