3-tert-butyl-1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

• ChemBase ID: 569349
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)(C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(C)(C)C)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N4O/c1-18(2,3)23-17(25)22-14-5-4-6-15-12(14)10-21-24(15)16-8-7-11(19)9-13(16)20/h7-10,14H,4-6H2,1-3H3,(H2,22,23,25)
• InChIKey: ZWHRVUITPCFETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea
• IUPAC Traditional name: 3-tert-butyl-1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
• Synonyms: N-(tert-butyl)-N'-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9859838
• LogD (pH = 7.4): 2.9860587
• Log P: 2.98606
• Molar Refractivity: 92.362 cm^3
• Polarizability: 34.88231 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.4
• LOG S: -4.64
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3