N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 464455
• Molecular Formular: C22H28ClN5
• Molecular Mass: 397.94422
• Monoisotopic Mass: 397.2033236
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1c(n(nc1C)C)Cl)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H28ClN5/c1-14-6-8-16(9-7-14)28-20-11-22(3,4)10-19(18(20)13-25-28)24-12-17-15(2)26-27(5)21(17)23/h6-9,13,19,24H,10-12H2,1-5H3
• InChIKey: DQFUZMYTDYOVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• Synonyms: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8062474
• LogD (pH = 7.4): 3.5189478
• Log P: 4.073546
• Molar Refractivity: 126.8593 cm^3
• Polarizability: 44.59932 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -6.23
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4