N-{4-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase ID: 670530
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(n2cnnc2)ccc1)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2cccc(c2)n2cnnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H21N7/c1-2-14(10-16(3-1)27-12-23-24-13-27)18-11-19(25-15-4-7-21-8-5-15)26-20-17(18)6-9-22-20/h1-3,6,9-13,15,21H,4-5,7-8H2,(H2,22,25,26)
• InChIKey: DHAFROVNNIGWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC Traditional name: N-{4-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• Synonyms: N-piperidin-4-yl-4-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047077
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4657688
• LogD (pH = 7.4): -1.1318984
• Log P: 1.3827295
• Molar Refractivity: 118.9047 cm^3
• Polarizability: 42.32007 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.3
• LOG S: -2.78
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4