N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 470109
• Molecular Formular: C15H24N8O2
• Molecular Mass: 348.40346
• Monoisotopic Mass: 348.20222205
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C15H24N8O2/c1-21(8-12-7-13(11-25-2)17-16-12)15(24)10-23-14(18-19-20-23)9-22-5-3-4-6-22/h7H,3-6,8-11H2,1-2H3,(H,16,17)
• InChIKey: CHSNFVGGMRGAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0987408
• LogD (pH = 7.4): -1.2387545
• Log P: -1.2026279
• Molar Refractivity: 105.8679 cm^3
• Polarizability: 34.829346 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.12
• LOG S: -2.09
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 8