2-{5-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase ID: 697262
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(c2c(c(nc(c3scc(c3)CC(=O)O)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H17N5O2S/c1-3-23-8-14(10(2)22-23)12-6-15(21-18(20)13(12)7-19)16-4-11(9-26-16)5-17(24)25/h4,6,8-9H,3,5H2,1-2H3,(H2,20,21)(H,24,25)
• InChIKey: JKXDXZFDMREPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC Traditional name: {5-[6-amino-5-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• Synonyms: {5-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-3-thienyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1685123
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0208195
• LogD (pH = 7.4): -0.6788636
• Log P: 2.2157927
• Molar Refractivity: 110.978 cm^3
• Polarizability: 39.333584 Å^3
• Polar Surface Area: 117.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -4.21
• Polar Surface Area: 117.82 Å^2
• Rotatable Bonds: 5