3-{[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 340122
• Molecular Formular: C19H18FN5OS
• Molecular Mass: 383.4425232
• Monoisotopic Mass: 383.12160944
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H18FN5OS/c1-24-11-21-23-19(24)27-18-5-3-13(26-18)9-25-7-6-17-15(10-25)14-8-12(20)2-4-16(14)22-17/h2-5,8,11,22H,6-7,9-10H2,1H3
• InChIKey: JVJXPNDGOGILOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
• Synonyms: 8-fluoro-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9856415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2399392
• LogD (pH = 7.4): 2.7658033
• Log P: 2.7790594
• Molar Refractivity: 105.683 cm^3
• Polarizability: 40.08539 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.33
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4