3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 863183
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(c2c(n[nH]1)CCCC2)CN1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H25N5/c1-14-12-19-7-6-18(14)23-10-8-22(9-11-23)13-17-15-4-2-3-5-16(15)20-21-17/h6-7,12H,2-5,8-11,13H2,1H3,(H,20,21)
• InChIKey: FIXKFEZVAKMXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17565025
• LogD (pH = 7.4): 1.4740891
• Log P: 2.4989867
• Molar Refractivity: 94.6569 cm^3
• Polarizability: 35.214664 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.44
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3