4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase ID: 397028
• Molecular Formular: C17H18ClFN6
• Molecular Mass: 360.8164232
• Monoisotopic Mass: 360.12655051
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H18ClFN6/c1-23-15-4-2-3-13(18)16(15)14(22-23)11-24-5-7-25(8-6-24)17-20-9-12(19)10-21-17/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: CXZOFEDPBJPJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methylindazole
• Synonyms: 4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1200597
• LogD (pH = 7.4): 2.6688168
• Log P: 2.6831145
• Molar Refractivity: 107.4897 cm^3
• Polarizability: 36.902283 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.66
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3