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

• ChemBase ID: 850166
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12c(nn(c1CCC(C2)N(Cc1noc2c1CCCC2)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1noc2c1CCCC2)C)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-3-10-24-17-9-8-13(11-15(17)19(21-24)20(25)26)23(2)12-16-14-6-4-5-7-18(14)27-22-16/h13H,3-12H2,1-2H3,(H,25,26)
• InChIKey: MKDFQCXVKKWYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0044498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.520072
• LogD (pH = 7.4): 0.4149279
• Log P: 0.5187035
• Molar Refractivity: 115.0743 cm^3
• Polarizability: 38.70479 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: 2.86
• LOG S: -4.36
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6