1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase ID: 518894
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1c(n[nH]c1C(Cn1nc(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1nn(c(n1)C)CC(c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H18N6/c1-7(6-18-9(3)13-8(2)17-18)11-14-12(16-15-11)10-4-5-10/h7,10H,4-6H2,1-3H3,(H,14,15,16)
• InChIKey: NRCHCCCCRIWUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]-3,5-dimethyl-1,2,4-triazole
• Synonyms: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9080118
• LogD (pH = 7.4): 1.9078366
• Log P: 1.9093412
• Molar Refractivity: 81.2992 cm^3
• Polarizability: 25.41008 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -1.95
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4