4-(1H-imidazol-2-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 369417
• Molecular Formular: C13H15N7
• Molecular Mass: 269.3051
• Monoisotopic Mass: 269.13889352
• SMILES: c1(nnn(c1)CC1(CC1)Cn1nccc1)c1ncc[nH]1
• Canonical SMILES: c1cnn(c1)CC1(CC1)Cn1nnc(c1)c1[nH]ccn1
• InChI: InChI=1S/C13H15N7/c1-4-16-19(7-1)9-13(2-3-13)10-20-8-11(17-18-20)12-14-5-6-15-12/h1,4-8H,2-3,9-10H2,(H,14,15)
• InChIKey: ISTKBEJANATFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0190302
• LogD (pH = 7.4): 1.1084596
• Log P: 1.1098704
• Molar Refractivity: 105.8177 cm^3
• Polarizability: 28.09029 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.38
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5