2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 587637
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5OS/c26-20(14-11-21-24-18(14)17-8-4-10-27-17)25-9-3-5-13(12-25)19-22-15-6-1-2-7-16(15)23-19/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,21,24)(H,22,23)
• InChIKey: KNRPKUAYQVYGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0218866
• LogD (pH = 7.4): 3.2088423
• Log P: 3.2205784
• Molar Refractivity: 105.2647 cm^3
• Polarizability: 41.986465 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.86
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3