2-amino-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile

• ChemBase ID: 788769
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c12nc(c(c(c3cn(nc3)CC=C)c2CCc2c1cc[nH]2)C#N)N
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc2c1CCc1c2cc[nH]1
• InChI: InChI=1S/C18H16N6/c1-2-7-24-10-11(9-22-24)16-13-3-4-15-12(5-6-21-15)17(13)23-18(20)14(16)8-19/h2,5-6,9-10,21H,1,3-4,7H2,(H2,20,23)
• InChIKey: NQYSUGFGDPGVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6,7-dihydro-5H-pyrrolo[2,3-h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.276497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6234496
• LogD (pH = 7.4): 2.6237035
• Log P: 2.6237068
• Molar Refractivity: 105.6736 cm^3
• Polarizability: 36.94964 Å^3
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -5.58
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 3