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

• ChemBase ID: 478415
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1onc(n1)C)C)C(=O)O)C
• InChI: InChI=1S/C17H25N5O3/c1-10(2)8-22-14-6-5-12(7-13(14)16(19-22)17(23)24)21(4)9-15-18-11(3)20-25-15/h10,12H,5-9H2,1-4H3,(H,23,24)
• InChIKey: UHLUMFXOJRZFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0053544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.74596
• LogD (pH = 7.4): -0.94916517
• Log P: -0.74565935
• Molar Refractivity: 105.6799 cm^3
• Polarizability: 34.992416 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.47
• LOG S: -2.99
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6