2-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 782856
• Molecular Formular: C17H12N6S
• Molecular Mass: 332.38238
• Monoisotopic Mass: 332.08441541
• SMILES: c1(c(c2sc(c3n[nH]cc3)cc2)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)c1cc[nH]n1)c1cc[nH]c1
• InChI: InChI=1S/C17H12N6S/c18-8-12-11(7-14(22-17(12)19)10-3-5-20-9-10)15-1-2-16(24-15)13-4-6-21-23-13/h1-7,9,20H,(H2,19,22)(H,21,23)
• InChIKey: AGDHDBKGSWREFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.43
• LOG S: -4.82
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 94.4214 cm^3
• Polarizability: 38.503086 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.383848
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2483537
• LogD (pH = 7.4): 3.2484982
• Log P: 3.2485