5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 412637
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: C1(c2nc(n[nH]2)C)(CC1)Cn1cncc1
• Canonical SMILES: Cc1n[nH]c(n1)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C10H13N5/c1-8-12-9(14-13-8)10(2-3-10)6-15-5-4-11-7-15/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)
• InChIKey: ZUGQJGJEHKIVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28873673
• LogD (pH = 7.4): 0.86285347
• Log P: 0.93851525
• Molar Refractivity: 57.3077 cm^3
• Polarizability: 20.921738 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.13
• LOG S: -2.11
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3