[(4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase ID: 567214
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c1(ncnn1CC)CN1C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H27N5/c1-4-23-18(19-14-20-23)13-22-11-5-6-17(22)16-9-7-15(8-10-16)12-21(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3
• InChIKey: DZYZRAQICPELGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC Traditional name: [(4-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine
• Synonyms: (4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4473453
• LogD (pH = 7.4): 0.5441678
• Log P: 2.2173917
• Molar Refractivity: 107.1203 cm^3
• Polarizability: 36.510178 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -2.11
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6