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

• ChemBase ID: 856663
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1nc2n(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cn2c(n1)ccc(c2)C)C(=O)O)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)10-26-18-6-5-15(8-17(18)20(24-26)21(27)28)22-9-16-12-25-11-14(3)4-7-19(25)23-16/h4,7,11-13,15,22H,5-6,8-10H2,1-3H3,(H,27,28)
• InChIKey: AEKQDMZEAKYPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0368867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4462599
• LogD (pH = 7.4): 0.46666673
• Log P: 0.4758319
• Molar Refractivity: 120.2151 cm^3
• Polarizability: 40.928333 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -4.19
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 6