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

• ChemBase ID: 778127
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cocc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cocc1)C(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-2-6-19-14-4-3-12(17-9-11-5-7-22-10-11)8-13(14)15(18-19)16(20)21/h2,5,7,10,12,17H,1,3-4,6,8-9H2,(H,20,21)
• InChIKey: WCLXNUZZTLEZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0527854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27689716
• LogD (pH = 7.4): -0.28284267
• Log P: -0.27621967
• Molar Refractivity: 93.7496 cm^3
• Polarizability: 31.088877 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.74
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6