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

• ChemBase ID: 704130
• Molecular Formular: C21H25ClFN5
• Molecular Mass: 401.9081032
• Monoisotopic Mass: 401.17825173
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(n(nc1C)C)Cl)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H25ClFN5/c1-13-16(20(22)27(4)26-13)11-24-18-9-21(2,3)10-19-17(18)12-25-28(19)15-7-5-14(23)6-8-15/h5-8,12,18,24H,9-11H2,1-4H3
• InChIKey: BJXQXZJDXKIQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4355291
• LogD (pH = 7.4): 3.1482294
• Log P: 3.7028265
• Molar Refractivity: 122.0345 cm^3
• Polarizability: 42.492336 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: 4.11
• LOG S: -6.03
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4