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

• ChemBase ID: 342757
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)c1ccccc1)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H28N8O/c1-27(14-18-13-19(23-22-18)17-9-5-4-6-10-17)21(30)16-29-20(24-25-26-29)15-28-11-7-2-3-8-12-28/h4-6,9-10,13H,2-3,7-8,11-12,14-16H2,1H3,(H,22,23)
• InChIKey: VVRQVITUCVFCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24455637
• LogD (pH = 7.4): 1.3808863
• Log P: 1.457958
• Molar Refractivity: 128.639 cm^3
• Polarizability: 44.991653 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.44
• LOG S: -3.4
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7