[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 541165
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(cc2c(c1)OCO2)Cl)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C15H19ClN4O2/c1-10(2)20-8-17-18-15(20)7-19(3)6-11-4-13-14(5-12(11)16)22-9-21-13/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: UZBJAQCHEFSMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• Synonyms: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7174708
• LogD (pH = 7.4): 1.8556188
• Log P: 1.8576976
• Molar Refractivity: 86.3471 cm^3
• Polarizability: 32.716423 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.05
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5