2-{1-[(6-methylpyridin-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 732903
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1cccc(n1)C
• InChI: InChI=1S/C19H29N5O/c1-17-5-2-6-18(21-17)15-23-13-12-22(16-19(23)7-14-25)9-4-11-24-10-3-8-20-24/h2-3,5-6,8,10,19,25H,4,7,9,11-16H2,1H3
• InChIKey: YIDXDIANQXOZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4227057
• LogD (pH = 7.4): -0.6131755
• Log P: 0.47609726
• Molar Refractivity: 111.2489 cm^3
• Polarizability: 38.87424 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -1.64
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 8