2-amino-4-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 517221
• Molecular Formular: C18H15ClN6
• Molecular Mass: 350.8049
• Monoisotopic Mass: 350.10467219
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1c1ccc(cc1)Cl)CNCC2
• InChI: InChI=1S/C18H15ClN6/c19-11-3-1-10(2-4-11)17-14(9-23-25-17)16-12(7-20)18(21)24-15-5-6-22-8-13(15)16/h1-4,9,22H,5-6,8H2,(H2,21,24)(H,23,25)
• InChIKey: JMZRILTUIFNTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5034061
• LogD (pH = 7.4): 0.8557665
• Log P: 2.5937917
• Molar Refractivity: 99.009 cm^3
• Polarizability: 39.23535 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.33
• LOG S: -3.0
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 2