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

• ChemBase ID: 442961
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCNc1ccccc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCNc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c1-2-12-23-17-9-8-15(13-16(17)18(22-23)19(24)25)21-11-10-20-14-6-4-3-5-7-14/h2-7,15,20-21H,1,8-13H2,(H,24,25)
• InChIKey: GYOLIEFIZZMSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1568651
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1324428
• LogD (pH = 7.4): 0.13214447
• Log P: 0.13355696
• Molar Refractivity: 110.9064 cm^3
• Polarizability: 37.18291 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.25
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8