1-(3,4-dimethylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 591451
• Molecular Formular: C21H25N3S
• Molecular Mass: 351.5083
• Monoisotopic Mass: 351.17691882
• SMILES: n1(c2c(cn1)C(NCc1sc(cc1)C)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N3S/c1-14-7-9-17(11-15(14)2)24-21-6-4-5-20(19(21)13-23-24)22-12-18-10-8-16(3)25-18/h7-11,13,20,22H,4-6,12H2,1-3H3
• InChIKey: JSGUKLDPENYQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,4-dimethylphenyl)-N-[(5-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8840177
• LogD (pH = 7.4): 4.561007
• Log P: 5.680358
• Molar Refractivity: 106.5222 cm^3
• Polarizability: 40.881905 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.79
• LOG S: -5.94
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4