methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate

• ChemBase ID: 657790
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: n1c(n[nH]c1CCCC(=O)OC)C1CC1
• Canonical SMILES: COC(=O)CCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H15N3O2/c1-15-9(14)4-2-3-8-11-10(13-12-8)7-5-6-7/h7H,2-6H2,1H3,(H,11,12,13)
• InChIKey: LEOBBQVNLYEUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate
• IUPAC Traditional name: methyl 4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)butanoate
• Synonyms: methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.721731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3737863
• LogD (pH = 7.4): 1.354484
• Log P: 1.3741289
• Molar Refractivity: 55.6472 cm^3
• Polarizability: 20.991898 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -0.71
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6