N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 457749
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c1(c2c(c[nH]n2)CNC2c3c(CC2)cccc3)oc2c(c1)cccc2
• Canonical SMILES: [nH]1cc(c(n1)c1cc2c(o1)cccc2)CNC1CCc2c1cccc2
• InChI: InChI=1S/C21H19N3O/c1-3-7-17-14(5-1)9-10-18(17)22-12-16-13-23-24-21(16)20-11-15-6-2-4-8-19(15)25-20/h1-8,11,13,18,22H,9-10,12H2,(H,23,24)
• InChIKey: ABPZFWYSAZFVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-inden-1-amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-indanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1334184
• LogD (pH = 7.4): 2.5233474
• Log P: 4.216676
• Molar Refractivity: 98.6696 cm^3
• Polarizability: 40.27167 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.623598

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -3.52
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 4