5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 763528
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c12c(nn(c1CCC(C2)N1CC(OCC1)(C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-4-7-20-14-6-5-12(10-13(14)15(18-20)16(21)22)19-8-9-23-17(2,3)11-19/h12H,4-11H2,1-3H3,(H,21,22)
• InChIKey: QAJYWQRESXWCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9043832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38504255
• LogD (pH = 7.4): -0.56506103
• Log P: -0.38484636
• Molar Refractivity: 100.1597 cm^3
• Polarizability: 33.965023 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.05
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4