2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 541038
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C18H27N5O/c1-14-12-17(4-5-19-14)22-8-6-21(7-9-22)13-18-15(2)20-23(10-11-24)16(18)3/h4-5,12,24H,6-11,13H2,1-3H3
• InChIKey: WKZJFJAYYVFOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrazol-1-yl)ethanol
• Synonyms: 2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8009322
• LogD (pH = 7.4): -0.9683283
• Log P: 0.63526964
• Molar Refractivity: 108.5208 cm^3
• Polarizability: 36.479824 Å^3
• Polar Surface Area: 57.42 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: 0.73
• LOG S: -1.22
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5