2-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline

• ChemBase ID: 480801
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(nc(nn1CC)CC1CC1)c1c(N(C)C)cccc1
• Canonical SMILES: CCn1nc(nc1c1ccccc1N(C)C)CC1CC1
• InChI: InChI=1S/C16H22N4/c1-4-20-16(17-15(18-20)11-12-9-10-12)13-7-5-6-8-14(13)19(2)3/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: KXGDBHSBFOVKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[5-(cyclopropylmethyl)-2-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
• Synonyms: 2-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6889653
• LogD (pH = 7.4): 3.6953113
• Log P: 3.6953928
• Molar Refractivity: 105.013 cm^3
• Polarizability: 31.514942 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: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -3.89
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5