dimethyl({1-[4-(1-propyl-1H-1,2,4-triazol-5-yl)phenyl]ethyl})amine

• ChemBase ID: 766958
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: c1(ncnn1CCC)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CCCn1ncnc1c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C15H22N4/c1-5-10-19-15(16-11-17-19)14-8-6-13(7-9-14)12(2)18(3)4/h6-9,11-12H,5,10H2,1-4H3
• InChIKey: UHHNAGUHPWUWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({1-[4-(1-propyl-1H-1,2,4-triazol-5-yl)phenyl]ethyl})amine
• IUPAC Traditional name: dimethyl({1-[4-(2-propyl-1,2,4-triazol-3-yl)phenyl]ethyl})amine
• Synonyms: N,N-dimethyl-1-[4-(1-propyl-1H-1,2,4-triazol-5-yl)phenyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21514387
• LogD (pH = 7.4): 1.3866681
• Log P: 2.9766586
• Molar Refractivity: 101.4712 cm^3
• Polarizability: 30.882196 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -2.42
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5