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

• ChemBase ID: 319421
• Molecular Formular: C17H20F2N4O
• Molecular Mass: 334.3637064
• Monoisotopic Mass: 334.16051772
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CC(NC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H20F2N4O/c1-10(2)21-17(24)22-14-4-3-5-15-12(14)9-20-23(15)16-7-6-11(18)8-13(16)19/h6-10,14H,3-5H2,1-2H3,(H2,21,22,24)
• InChIKey: DPKQHVFCJDLWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7054071
• LogD (pH = 7.4): 2.705482
• Log P: 2.7054832
• Molar Refractivity: 87.7238 cm^3
• Polarizability: 33.052277 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: 3.05
• LOG S: -4.24
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3