N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 648476
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: n1c(n[nH]c1NC(=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H16N6O2/c25-18(21-17-20-16(22-23-17)15-6-3-9-26-15)24-8-7-12-11-4-1-2-5-13(11)19-14(12)10-24/h1-6,9,19H,7-8,10H2,(H2,20,21,22,23,25)
• InChIKey: HFBGBZLPIUQBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.849611
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.001223
• LogD (pH = 7.4): 2.4029107
• Log P: 3.019672
• Molar Refractivity: 108.4141 cm^3
• Polarizability: 37.177067 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.68
• LOG S: -4.03
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 2