{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 525979
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1ncn[nH]1)C
• Canonical SMILES: Cc1nn(cc1CNC(c1ncn[nH]1)C)CC=C
• InChI: InChI=1S/C12H18N6/c1-4-5-18-7-11(9(2)17-18)6-13-10(3)12-14-8-15-16-12/h4,7-8,10,13H,1,5-6H2,2-3H3,(H,14,15,16)
• InChIKey: SVWVADPZEPTBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35563222
• LogD (pH = 7.4): 0.6797294
• Log P: 0.62698627
• Molar Refractivity: 83.2586 cm^3
• Polarizability: 26.746754 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -1.01
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6