5-[4-(carbamoylmethyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 750699
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC(=O)N)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)CC(=O)N)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-2-5-22-14-4-3-12(10-13(14)16(19-22)17(24)25)21-8-6-20(7-9-21)11-15(18)23/h2,12H,1,3-11H2,(H2,18,23)(H,24,25)
• InChIKey: LCASDLWKMLBNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(carbamoylmethyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(carbamoylmethyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9554596
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4948683
• LogD (pH = 7.4): -2.6474094
• Log P: -2.4953568
• Molar Refractivity: 105.8752 cm^3
• Polarizability: 35.863438 Å^3
• Polar Surface Area: 104.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.76
• LOG S: -2.39
• Polar Surface Area: 104.69 Å^2
• Rotatable Bonds: 6