N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase ID: 697450
• Molecular Formular: C19H18N6O3
• Molecular Mass: 378.38462
• Monoisotopic Mass: 378.14403847
• SMILES: n1c(n[nH]c1NC(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1)c1occc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C19H18N6O3/c1-27-11-4-5-14-12(9-11)13-10-25(7-6-15(13)20-14)19(26)22-18-21-17(23-24-18)16-3-2-8-28-16/h2-5,8-9,20H,6-7,10H2,1H3,(H2,21,22,23,24,26)
• InChIKey: ZIAFEJNGVDSSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8497086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.603899
• LogD (pH = 7.4): 2.0056496
• Log P: 2.6223438
• Molar Refractivity: 114.9877 cm^3
• Polarizability: 39.702003 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.7
• LOG S: -4.26
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 3