2-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 666882
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C20H19N5OS/c26-20(18-10-17(23-24-18)14-7-9-27-12-14)25-8-3-4-13(11-25)19-21-15-5-1-2-6-16(15)22-19/h1-2,5-7,9-10,12-13H,3-4,8,11H2,(H,21,22)(H,23,24)
• InChIKey: MXUYKCODAFBNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.239725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9452057
• LogD (pH = 7.4): 3.1345625
• Log P: 3.1438735
• Molar Refractivity: 105.3581 cm^3
• Polarizability: 41.977505 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: 1.76
• LOG S: -3.46
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3