N,1-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 544564
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)c1cc(n3cnnc3)ccc1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H20N6O2/c1-20-18(26)16-9-13-6-7-24(10-17(13)23(16)2)19(27)14-4-3-5-15(8-14)25-11-21-22-12-25/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,20,26)
• InChIKey: MLINMQDIKZRGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: N,1-dimethyl-6-[3-(1,2,4-triazol-4-yl)benzoyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: N,1-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.4022 cm^3
• Polarizability: 37.915104 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.484217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.056055523
• LogD (pH = 7.4): 0.056189768
• Log P: 0.05619148

供应商提供(Chembridge)

• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -3.02