N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 516685
• Molecular Formular: C16H18N8O2S
• Molecular Mass: 386.43152
• Monoisotopic Mass: 386.12734286
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C16H18N8O2S/c25-15(13-4-2-6-27-13)17-7-11-3-1-5-23(9-11)16(26)12-8-18-20-14(12)24-10-19-21-22-24/h2,4,6,8,10-11H,1,3,5,7,9H2,(H,17,25)(H,18,20)
• InChIKey: OVATYPDUOWTECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-[(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.967404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.50652486
• LogD (pH = 7.4): 0.5065404
• Log P: 0.5065418
• Molar Refractivity: 102.9708 cm^3
• Polarizability: 36.24715 Å^3
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.97
• LOG S: -2.5
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 5