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

• ChemBase ID: 477962
• Molecular Formular: C23H25N5S
• Molecular Mass: 403.5431
• Monoisotopic Mass: 403.18306683
• SMILES: c12c(cnn1c1ccccc1)C(NCc1n(c3nccs3)ccc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2cccn2c2nccs2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C23H25N5S/c1-23(2)13-20(25-15-18-9-6-11-27(18)22-24-10-12-29-22)19-16-26-28(21(19)14-23)17-7-4-3-5-8-17/h3-12,16,20,25H,13-15H2,1-2H3
• InChIKey: JNGFSFKYBOAGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)-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): 2.1581643
• LogD (pH = 7.4): 3.8541322
• Log P: 4.9064016
• Molar Refractivity: 127.8289 cm^3
• Polarizability: 45.699234 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -5.48
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5