2-(5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase ID: 824378
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1c2c(nc(c1)C1CC1)onc2C
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(nc2c1c(C)no2)C1CC1)CC(=O)O
• InChI: InChI=1S/C17H19N5O3S/c1-9-15-11(7-12(10-3-4-10)18-17(15)25-21-9)16-19-13(5-6-26-2)20-22(16)8-14(23)24/h7,10H,3-6,8H2,1-2H3,(H,23,24)
• InChIKey: CADADVHHPBRQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: (5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)acetic acid
• Synonyms: {5-(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.352054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3536992
• LogD (pH = 7.4): -0.40891376
• Log P: 2.5304506
• Molar Refractivity: 119.1749 cm^3
• Polarizability: 37.705498 Å^3
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.12
• LOG S: -3.34
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 7