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

• ChemBase ID: 774355
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN(S(=O)(=O)C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN(S(=O)(=O)C)C)C(=O)O
• InChI: InChI=1S/C15H24N4O4S/c1-4-8-19-13-6-5-11(10-12(13)14(17-19)15(20)21)16-7-9-18(2)24(3,22)23/h4,11,16H,1,5-10H2,2-3H3,(H,20,21)
• InChIKey: HAIHKEKKLUUOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0555253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4010131
• LogD (pH = 7.4): -2.4126835
• Log P: -2.400492
• Molar Refractivity: 102.5149 cm^3
• Polarizability: 35.530952 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -2.11
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7