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

• ChemBase ID: 765833
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1CN(Cc1nncn1C(C)C)C)OC
• InChI: InChI=1S/C16H24N4O2/c1-12(2)20-11-17-18-16(20)10-19(3)9-13-8-14(21-4)6-7-15(13)22-5/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: KFJGBJIDZAOSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,5-dimethoxyphenyl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(2,5-dimethoxyphenyl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• Synonyms: (2,5-dimethoxybenzyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -2.31
• Polar Surface Area: 52.41 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9997837
• LogD (pH = 7.4): 1.3092816
• Log P: 1.315077
• Molar Refractivity: 88.7018 cm^3
• Polarizability: 33.381737 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7