5-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 489493
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc(on1)c1occc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1noc(n1)c1ccco1)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-2-7-23-13-6-5-11(9-12(13)16(21-23)18(24)25)19-10-15-20-17(27-22-15)14-4-3-8-26-14/h2-4,8,11,19H,1,5-7,9-10H2,(H,24,25)
• InChIKey: JVMWSFBLYYWEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0536244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48601237
• LogD (pH = 7.4): -0.69368356
• Log P: -0.48615068
• Molar Refractivity: 118.8555 cm^3
• Polarizability: 36.551605 Å^3
• Polar Surface Area: 119.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.18
• LOG S: -2.9
• Polar Surface Area: 119.21 Å^2
• Rotatable Bonds: 7