5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 491217
• Molecular Formular: C22H24N6S
• Molecular Mass: 404.53116
• Monoisotopic Mass: 404.1783158
• SMILES: c1(c2nn(C3Cc4c(C3)cccc4)cc2)c(nc(s1)NCc1c(n(nc1)C)C)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)C1Cc2c(C1)cccc2)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H24N6S/c1-14-21(29-22(25-14)23-12-18-13-24-27(3)15(18)2)20-8-9-28(26-20)19-10-16-6-4-5-7-17(16)11-19/h4-9,13,19H,10-12H2,1-3H3,(H,23,25)
• InChIKey: CCLBTZAAFUEYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8415904
• LogD (pH = 7.4): 3.8427484
• Log P: 3.8427632
• Molar Refractivity: 139.9898 cm^3
• Polarizability: 44.67879 Å^3
• Polar Surface Area: 60.56 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: 3.81
• LOG S: -8.29
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5