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

• ChemBase ID: 695284
• Molecular Formular: C22H29N5S
• Molecular Mass: 395.56416
• Monoisotopic Mass: 395.21436695
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1sc(nc1)N(C)C)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H29N5S/c1-15-6-8-16(9-7-15)27-20-11-22(2,3)10-19(18(20)14-25-27)23-12-17-13-24-21(28-17)26(4)5/h6-9,13-14,19,23H,10-12H2,1-5H3
• InChIKey: JBGDFRKYWBJKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2955549
• LogD (pH = 7.4): 4.0299883
• Log P: 4.7787867
• Molar Refractivity: 117.4529 cm^3
• Polarizability: 44.96083 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.8
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4