4-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 479414
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(n[nH]c1)C(=O)O)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H17N3O2/c1-18(9-12-8-16-17-14(12)15(19)20)13-6-10-4-2-3-5-11(10)7-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: INYDLFYALAOEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8844366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35648468
• LogD (pH = 7.4): -0.36585906
• Log P: -0.35617465
• Molar Refractivity: 77.5197 cm^3
• Polarizability: 28.919117 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -2.8
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4