1-ethyl-5-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 681422
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(no1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1onc(c1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H21FN4O3/c1-2-25-18-8-7-14(9-16(18)19(23-25)20(26)27)22-11-15-10-17(24-28-15)12-3-5-13(21)6-4-12/h3-6,10,14,22H,2,7-9,11H2,1H3,(H,26,27)
• InChIKey: ZMNMYVKTINEXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-({[3-(4-fluorophenyl)isoxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0541906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66887784
• LogD (pH = 7.4): 0.6394363
• Log P: 0.6688767
• Molar Refractivity: 113.1222 cm^3
• Polarizability: 39.139175 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -3.29
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6