2-(4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 691372
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-17-21(16-27(25-17)10-11-28)15-26-9-5-8-19(14-26)22-20(13-23-24-22)12-18-6-3-2-4-7-18/h2-4,6-7,13,16,19,28H,5,8-12,14-15H2,1H3,(H,23,24)
• InChIKey: BCSHOURDMTWBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• Synonyms: 2-(4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70684963
• LogD (pH = 7.4): 0.99180967
• Log P: 2.334542
• Molar Refractivity: 124.4538 cm^3
• Polarizability: 42.643223 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -2.77
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 7