{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 490070
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)c(cc1CN(Cc1ccccn1)CC1CCCO1)Cn1cncn1
• InChI: InChI=1S/C23H29N5O/c1-18-10-19(2)21(13-28-17-24-16-26-28)11-20(18)12-27(15-23-7-5-9-29-23)14-22-6-3-4-8-25-22/h3-4,6,8,10-11,16-17,23H,5,7,9,12-15H2,1-2H3
• InChIKey: ARQQBZDBBXZZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6617637
• LogD (pH = 7.4): 3.1806226
• Log P: 3.4141605
• Molar Refractivity: 127.5614 cm^3
• Polarizability: 44.20903 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -2.44
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8