(2H-1,3-benzodioxol-5-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 729609
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(ncnn1CC)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1ncnc1CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-2-24-19(21-13-22-24)12-23(11-16-4-3-7-20-9-16)10-15-5-6-17-18(8-15)26-14-25-17/h3-9,13H,2,10-12,14H2,1H3
• InChIKey: HGKPCAJRTGACCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(2-ethyl-1,2,4-triazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](pyridin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7015188
• LogD (pH = 7.4): 1.9364752
• Log P: 1.9404647
• Molar Refractivity: 109.589 cm^3
• Polarizability: 37.6553 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.61
• LOG S: -0.83
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 7