2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase ID: 865503
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(c2c(c(nc(c2)c2cc3c(OCO3)cc2)N)C#N)cn(nc1)C(C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O2/c1-11(2)24-9-13(8-22-24)14-6-16(23-19(21)15(14)7-20)12-3-4-17-18(5-12)26-10-25-17/h3-6,8-9,11H,10H2,1-2H3,(H2,21,23)
• InChIKey: PNUOGHHSABCIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(1-isopropylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1,3-benzodioxol-5-yl)-4-(1-isopropyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.18249
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8816204
• LogD (pH = 7.4): 2.8819742
• Log P: 2.8819788
• Molar Refractivity: 108.3747 cm^3
• Polarizability: 39.030937 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -5.0
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3