2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 469146
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(c2c(c(nc(c2)c2cc(O)ccc2)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1cccc(c1)O)C
• InChI: InChI=1S/C19H19N5O2/c1-11-18(12(2)24(23-11)6-7-25)15-9-17(22-19(21)16(15)10-20)13-4-3-5-14(26)8-13/h3-5,8-9,25-26H,6-7H2,1-2H3,(H2,21,22)
• InChIKey: STRDJEVOBGJAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(3-hydroxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3396435
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.820934
• LogD (pH = 7.4): 1.8176745
• Log P: 1.8226265
• Molar Refractivity: 111.4548 cm^3
• Polarizability: 39.475227 Å^3
• Polar Surface Area: 120.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.32
• LOG S: -3.41
• Polar Surface Area: 120.98 Å^2
• Rotatable Bonds: 4