2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 764734
• Molecular Formular: C20H21N5S
• Molecular Mass: 363.47924
• Monoisotopic Mass: 363.1517667
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2sc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5S/c1-2-4-17-16(3-1)22-20(23-17)14-8-11-25(12-9-14)13-15-5-6-19(26-15)18-7-10-21-24-18/h1-7,10,14H,8-9,11-13H2,(H,21,24)(H,22,23)
• InChIKey: QEMUBDZNWQTSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.380946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18992014
• LogD (pH = 7.4): 2.1428585
• Log P: 3.840515
• Molar Refractivity: 104.8737 cm^3
• Polarizability: 42.47354 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -3.73
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4