5-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 478555
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1nc([nH]n1)c1c(CN2[C@H](COC)CCC2)cccc1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H19N5O/c1-20-10-12-6-4-8-19(12)9-11-5-2-3-7-13(11)14-15-17-18-16-14/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,15,16,17,18)/t12-/m0/s1
• InChIKey: JCRDGXZZKHMWID-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}phenyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41861537
• LogD (pH = 7.4): -0.38971564
• Log P: -0.39571267
• Molar Refractivity: 90.2176 cm^3
• Polarizability: 30.03924 Å^3
• Polar Surface Area: 66.93 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: 1.15
• LOG S: -1.16
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5