N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 336269
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H26N8O/c1-12-8-14(3)23(19-12)9-13(2)17-16(25)11-24-15(18-20-21-24)10-22-6-4-5-7-22/h8,13H,4-7,9-11H2,1-3H3,(H,17,25)
• InChIKey: JASRDZCXEVYCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.254166
• LogD (pH = 7.4): -0.39126962
• Log P: -0.3551234
• Molar Refractivity: 118.9012 cm^3
• Polarizability: 35.784756 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.41
• LOG S: -1.3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7