3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-6-methoxy-1H-indazole

• ChemBase ID: 511782
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O/c1-26-17-5-6-18-19(12-17)22-23-20(18)14-25-9-7-24(8-10-25)13-15-3-2-4-16(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,23)
• InChIKey: MFQQGERUGDWTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-6-methoxy-1H-indazole
• IUPAC Traditional name: 3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-6-methoxy-1H-indazole
• Synonyms: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-6-methoxy-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9626118
• LogD (pH = 7.4): 2.5652454
• Log P: 2.8757997
• Molar Refractivity: 101.4359 cm^3
• Polarizability: 39.770584 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.5
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5