N-[3-(1H-pyrazol-1-yl)phenyl]-1-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 464512
• Molecular Formular: C23H24N6OS
• Molecular Mass: 432.54126
• Monoisotopic Mass: 432.17323042
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(s1)c1[nH]ncc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N6OS/c30-23(26-18-5-1-6-19(14-18)29-13-3-10-25-29)17-4-2-12-28(15-17)16-20-7-8-22(31-20)21-9-11-24-27-21/h1,3,5-11,13-14,17H,2,4,12,15-16H2,(H,24,27)(H,26,30)
• InChIKey: VBNTUDQREAPGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-1-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-1-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.134396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21356292
• LogD (pH = 7.4): 1.775978
• Log P: 3.150006
• Molar Refractivity: 124.8427 cm^3
• Polarizability: 48.301636 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.35
• LOG S: -5.87
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6