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

• ChemBase ID: 748628
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C1CC1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1onc(n1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-3-8-23-14-7-6-12(9-13(14)16(20-23)18(24)25)22(2)10-15-19-17(21-26-15)11-4-5-11/h11-12H,3-10H2,1-2H3,(H,24,25)
• InChIKey: BELBMICLGDGBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0054817
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41134596
• LogD (pH = 7.4): -0.61750716
• Log P: -0.41098732
• Molar Refractivity: 108.6075 cm^3
• Polarizability: 36.108147 Å^3
• Polar Surface Area: 97.28 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: 1.1
• LOG S: -2.76
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7