2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 786152
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c2nc(c(c(c2)c2cc(OCCO)ccc2)C#N)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(N)c(c(c1)c1cccc(c1)OCCO)C#N
• InChI: InChI=1S/C21H23N5O2/c1-3-7-26-14(2)19(13-24-26)20-11-17(18(12-22)21(23)25-20)15-5-4-6-16(10-15)28-9-8-27/h4-6,10-11,13,27H,3,7-9H2,1-2H3,(H2,23,25)
• InChIKey: WXCVCWBIYMOEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102136
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7162378
• LogD (pH = 7.4): 2.7164776
• Log P: 2.7164807
• Molar Refractivity: 120.6182 cm^3
• Polarizability: 43.32141 Å^3
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -4.86
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 7