2-amino-4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 411967
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(c2c(c(nc(c2)C(C)C)N)C#N)c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1c1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C19H19N5O/c1-11(2)17-8-14(15(9-20)19(21)23-17)16-10-22-24-18(16)12-4-6-13(25-3)7-5-12/h4-8,10-11H,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: SRMHNDFSFUJGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-isopropyl-4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-isopropyl-4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.555758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5768301
• LogD (pH = 7.4): 3.578881
• Log P: 3.5789073
• Molar Refractivity: 98.4805 cm^3
• Polarizability: 39.124023 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -5.08
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 4