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

• ChemBase ID: 850917
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c12c(nn(c1CCC(C2)N(CC#C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC#C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O2/c1-4-8-17(3)11-6-7-13-12(10-11)14(15(19)20)16-18(13)9-5-2/h1,5,11H,2,6-10H2,3H3,(H,19,20)
• InChIKey: KJFMMGYQWQAKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9759407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78898466
• LogD (pH = 7.4): -0.81641716
• Log P: -0.78906935
• Molar Refractivity: 89.4985 cm^3
• Polarizability: 29.041502 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.54
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6