6,6-dimethyl-1-(4-methylphenyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 443317
• Molecular Formular: C21H25N3S
• Molecular Mass: 351.5083
• Monoisotopic Mass: 351.17691882
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1cscc1)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cscc1
• InChI: InChI=1S/C21H25N3S/c1-15-4-6-17(7-5-15)24-20-11-21(2,3)10-19(18(20)13-23-24)22-12-16-8-9-25-14-16/h4-9,13-14,19,22H,10-12H2,1-3H3
• InChIKey: YDJRWZORRKLCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-1-(4-methylphenyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 6,6-dimethyl-1-(4-methylphenyl)-N-(thiophen-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 6,6-dimethyl-1-(4-methylphenyl)-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1097698
• LogD (pH = 7.4): 3.7508562
• Log P: 4.9757023
• Molar Refractivity: 105.6643 cm^3
• Polarizability: 41.041306 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -5.68
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4