1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 695612
• Molecular Formular: C25H26FN5
• Molecular Mass: 415.5058432
• Monoisotopic Mass: 415.21722408
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1n(c3ncccc3)ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccn1c1ccccn1
• InChI: InChI=1S/C25H26FN5/c1-25(2)14-22(28-16-20-9-6-12-30(20)24-10-3-4-11-27-24)21-17-29-31(23(21)15-25)19-8-5-7-18(26)13-19/h3-13,17,22,28H,14-16H2,1-2H3
• InChIKey: PDDJSBCMBAVEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3271449
• LogD (pH = 7.4): 4.021012
• Log P: 5.0828457
• Molar Refractivity: 131.5202 cm^3
• Polarizability: 46.671204 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -6.2
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5