N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 861870
• Molecular Formular: C15H21ClN8O
• Molecular Mass: 364.83324
• Monoisotopic Mass: 364.15268501
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H21ClN8O/c1-2-3-6-24-14(19-20-21-24)18-15(25)23-9-7-22(8-10-23)13-5-4-12(16)11-17-13/h4-5,11H,2-3,6-10H2,1H3,(H,18,19,21,25)
• InChIKey: XCKDACIIXDJMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.750219
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3990047
• LogD (pH = 7.4): 2.4130206
• Log P: 2.4314473
• Molar Refractivity: 109.7246 cm^3
• Polarizability: 35.324554 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.52
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 5