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

• ChemBase ID: 597741
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12c(nn(c1CCC(C2)N(CCn1ccc2c1cccc2)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CCn1ccc2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-3-25-19-9-8-16(14-17(19)20(22-25)21(26)27)23(2)12-13-24-11-10-15-6-4-5-7-18(15)24/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3,(H,26,27)
• InChIKey: HSVVGCIOSIQIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9837685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73195076
• LogD (pH = 7.4): 0.7318991
• Log P: 0.7326692
• Molar Refractivity: 117.5764 cm^3
• Polarizability: 41.325096 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.71
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 6