5-(3,3-diethylpyrrolidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 663291
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c12c(nn(c1CCC(N1CC(CC1)(CC)CC)C2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(C1)(CC)CC)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c1-4-10-22-16-8-7-14(12-15(16)17(20-22)18(23)24)21-11-9-19(5-2,6-3)13-21/h4,14H,1,5-13H2,2-3H3,(H,23,24)
• InChIKey: JFEUJSCUDVJYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.907405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0203277
• LogD (pH = 7.4): 1.0197207
• Log P: 1.020915
• Molar Refractivity: 107.531 cm^3
• Polarizability: 36.76725 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -4.76
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6