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

• ChemBase ID: 592958
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-2-7-22-15-5-4-13(9-14(15)18(21-22)19(23)24)20-10-12-3-6-16-17(8-12)26-11-25-16/h2-3,6,8,13,20H,1,4-5,7,9-11H2,(H,23,24)
• InChIKey: HGPZSTWPEFDOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.046328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.206083
• LogD (pH = 7.4): 0.20472163
• Log P: 0.2068761
• Molar Refractivity: 107.0031 cm^3
• Polarizability: 36.689144 Å^3
• Polar Surface Area: 85.61 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: 2.27
• LOG S: -3.73
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6