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

• ChemBase ID: 764655
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: n1(c2c(cn1)C(NC(=O)NCCCC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCCCNC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N4O/c1-2-3-9-21-18(25)23-15-5-4-6-16-13(15)11-22-24(16)17-8-7-12(19)10-14(17)20/h7-8,10-11,15H,2-6,9H2,1H3,(H2,21,23,25)
• InChIKey: XZDZQIAYNJAJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.622047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2559233
• LogD (pH = 7.4): 3.2559981
• Log P: 3.2559993
• Molar Refractivity: 92.43 cm^3
• Polarizability: 34.88231 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.76
• LOG S: -4.95
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5