2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]acetamide

• ChemBase ID: 472221
• Molecular Formular: C17H28N8O
• Molecular Mass: 360.45722
• Monoisotopic Mass: 360.23860756
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)Cn1nnnc1CN1CCCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H28N8O/c1-15(7-12-24-11-6-8-18-24)19-17(26)14-25-16(20-21-22-25)13-23-9-4-2-3-5-10-23/h6,8,11,15H,2-5,7,9-10,12-14H2,1H3,(H,19,26)
• InChIKey: NBLNYSWDOWSCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[4-(pyrazol-1-yl)butan-2-yl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017739
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95045334
• LogD (pH = 7.4): 0.18600073
• Log P: 0.26304218
• Molar Refractivity: 123.2274 cm^3
• Polarizability: 37.772957 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.17
• LOG S: -1.98
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8