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

• ChemBase ID: 356337
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n1c2[nH]ccc2ccc1NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1ccc2c(n1)[nH]cc2)CCn1ncnc1
• InChI: InChI=1S/C18H18N6/c1-2-4-14(5-3-1)16(9-11-24-13-19-12-21-24)22-17-7-6-15-8-10-20-18(15)23-17/h1-8,10,12-13,16H,9,11H2,(H2,20,22,23)
• InChIKey: MOLALWIFGFCGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0513449
• LogD (pH = 7.4): 2.657481
• Log P: 2.6762943
• Molar Refractivity: 106.7622 cm^3
• Polarizability: 35.670784 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.33
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6