5-[methyl(1,2-oxazol-5-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 842840
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(nn(c1CCC(C2)N(Cc1oncc1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccno1)C)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-3-8-20-14-5-4-11(9-13(14)15(18-20)16(21)22)19(2)10-12-6-7-17-23-12/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,22)
• InChIKey: SPMAUKQAEGVLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0029294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86000425
• LogD (pH = 7.4): -0.88855433
• Log P: -0.8600778
• Molar Refractivity: 97.9603 cm^3
• Polarizability: 32.242443 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -2.52
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6