4-(6-methylhept-5-en-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 621319
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(n2c(nn1)CCC2)Cn1nnc(c1)C(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC(c1nnn(c1)Cc1nnc2n1CCC2)C)C
• InChI: InChI=1S/C16H24N6/c1-12(2)6-4-7-13(3)14-10-21(20-17-14)11-16-19-18-15-8-5-9-22(15)16/h6,10,13H,4-5,7-9,11H2,1-3H3
• InChIKey: IUZJYCBELWTQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methylhept-5-en-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(6-methylhept-5-en-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-{[4-(1,5-dimethylhex-4-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3463795
• LogD (pH = 7.4): 2.3472867
• Log P: 2.3472981
• Molar Refractivity: 100.2572 cm^3
• Polarizability: 32.60408 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -3.6
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6