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

• ChemBase ID: 638243
• Molecular Formular: C21H27N5S
• Molecular Mass: 381.53758
• Monoisotopic Mass: 381.19871689
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N(C)C)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: CN(c1ncc(s1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N5S/c1-14-8-9-16(10-15(14)2)26-20-7-5-6-19(18(20)13-24-26)22-11-17-12-23-21(27-17)25(3)4/h8-10,12-13,19,22H,5-7,11H2,1-4H3
• InChIKey: YNQPWBUKAGWZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3211005
• LogD (pH = 7.4): 4.050503
• Log P: 4.7051415
• Molar Refractivity: 113.4704 cm^3
• Polarizability: 43.03885 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: 3.74
• LOG S: -5.44
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4